Mrv1533006021516092D
16 15 0 0 0 0 999 V2000
-2.4750 1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.3572 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.4677 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.8250 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -1.7861 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.4750 0.3572 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.4750 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
10 14 1 0 0 0 0
2 15 1 0 0 0 0
1 16 1 0 0 0 0
M CHG 3 7 -1 13 -1 14 1
M END
> <DATABASE_ID>
MMDBc0032170
> <DATABASE_NAME>
MIME
> <SMILES>
[NH3+]C(COP([O-])(=O)OCC(O)CO)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1
> <INCHI_KEY>
ZWZWYGMENQVNFU-UHFFFAOYSA-M
> <FORMULA>
C6H13NO8P
> <MOLECULAR_WEIGHT>
258.143
> <EXACT_MASS>
258.038426961
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
21.239195652250675
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-azaniumyl-3-[(2,3-dihydroxypropyl phosphonato)oxy]propanoate
> <ALOGPS_LOGP>
-1.56
> <JCHEM_LOGP>
-4.308619109424487
> <ALOGPS_LOGS>
-0.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.213431235520874
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.508008393069721
> <JCHEM_PKA_STRONGEST_BASIC>
9.37658104597518
> <JCHEM_POLAR_SURFACE_AREA>
166.82
> <JCHEM_REFRACTIVITY>
70.6592
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.11e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ammonio-3-[(2,3-dihydroxypropyl phosphonato)oxy]propanoate
> <JCHEM_VEBER_RULE>
0
$$$$