Mrv1652303082008142D
11 10 0 0 0 0 999 V2000
9.6785 -3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3942 -4.1072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9668 -4.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6785 -2.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1093 -3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3942 -4.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8250 -4.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5394 -2.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2539 -4.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5394 -3.6947 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.7530 -4.4916 0.0000 O 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
1 4 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 6 0 0 0
5 7 1 0 0 0 0
7 10 1 0 0 0 0
10 8 2 0 0 0 0
10 9 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031764
> <DATABASE_NAME>
MIME
> <SMILES>
CC(=O)[C@@H](O)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/t4-/m0/s1
> <INCHI_KEY>
OKYHYXLCTGGOLM-BYPYZUCNSA-N
> <FORMULA>
C4H9O6P
> <MOLECULAR_WEIGHT>
184.0844
> <EXACT_MASS>
184.013674532
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
14.379791410155622
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-oxobutoxy]phosphonic acid
> <ALOGPS_LOGP>
-1.62
> <JCHEM_LOGP>
-1.3126799933333335
> <ALOGPS_LOGS>
-0.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.415057530560526
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.388886854275381
> <JCHEM_PKA_STRONGEST_BASIC>
-3.847198471680728
> <JCHEM_POLAR_SURFACE_AREA>
104.06
> <JCHEM_REFRACTIVITY>
34.8075
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.49e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-oxobutoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$