Structure #1
Mrv0541 02241207112D
8 7 0 0 0 0 999 V2000
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 8 1 0 0 0 0
5 8 1 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0030144
> <DATABASE_NAME>
MIME
> <SMILES>
NCCCP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)
> <INCHI_KEY>
GSZQTIFGANBTNF-UHFFFAOYSA-N
> <FORMULA>
C3H10NO3P
> <MOLECULAR_WEIGHT>
139.0902
> <EXACT_MASS>
139.039829703
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
12.153939737196914
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3-aminopropyl)phosphonic acid
> <ALOGPS_LOGP>
-1.41
> <JCHEM_LOGP>
-3.0257544950762596
> <ALOGPS_LOGS>
-0.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.26947366490435
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7900784405257948
> <JCHEM_PKA_STRONGEST_BASIC>
10.22312453917041
> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001
> <JCHEM_REFRACTIVITY>
30.117
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.89e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-aminopropylphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$