Mrv1652306032017342D
18 18 0 0 0 0 999 V2000
9999.6232 9999.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.3372 9999.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.623210000.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.0528 9999.8039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10001.052810000.6285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10001.7664 9999.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.194310000.6285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10001.766410001.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.4800 9999.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.7664 9998.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.480010000.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.766410001.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.9088 9999.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.1944 9999.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.4798 9999.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.4798 9998.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.1943 9998.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.9088 9998.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 6 0 0 0
4 6 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
1 13 1 0 0 0 0
14 7 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0000745
> <DATABASE_NAME>
MIME
> <SMILES>
CC(=O)N[C@@H](CC(=O)C1=C(N)C=CC=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O4/c1-7(15)14-10(12(17)18)6-11(16)8-4-2-3-5-9(8)13/h2-5,10H,6,13H2,1H3,(H,14,15)(H,17,18)/t10-/m0/s1
> <INCHI_KEY>
PPIMFXHQDQRWGJ-JTQLQIEISA-N
> <FORMULA>
C12H14N2O4
> <MOLECULAR_WEIGHT>
250.254
> <EXACT_MASS>
250.095356939
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
24.863370872899015
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-4-(2-aminophenyl)-2-acetamido-4-oxobutanoic acid
> <ALOGPS_LOGP>
0.40
> <JCHEM_LOGP>
-0.05714524501225625
> <ALOGPS_LOGS>
-2.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.758399242845357
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7791200030200445
> <JCHEM_PKA_STRONGEST_BASIC>
2.3307675299591777
> <JCHEM_POLAR_SURFACE_AREA>
109.49000000000001
> <JCHEM_REFRACTIVITY>
64.49400000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.34e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2-aminophenyl)-2-acetamido-4-oxobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$