Mrv0541 05061307222D
9 8 0 0 0 0 999 V2000
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
9 1 1 0 0 0 0
9 5 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338328
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC(=O)\C=C/C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2-
> <INCHI_KEY>
NKHAVTQWNUWKEO-IHWYPQMZSA-N
> <FORMULA>
C5H6O4
> <MOLECULAR_WEIGHT>
130.0987
> <EXACT_MASS>
130.02660868
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
11.30925812032949
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z)-4-methoxy-4-oxobut-2-enoic acid
> <ALOGPS_LOGP>
0.39
> <JCHEM_LOGP>
0.338313058
> <ALOGPS_LOGS>
-0.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9100967531093045
> <JCHEM_PKA_STRONGEST_BASIC>
-6.827686541770403
> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994
> <JCHEM_REFRACTIVITY>
29.3761
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.01e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-methoxy-4-oxobut-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$