Molecule

ID:44977

General Information
Structure
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c10-4-6-2-7-8(12-6)1-5(11)3-9-7/h1-3,10-11H,4H2
InChIKey
WALUGOSWTLIXRH-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(o1)cc(cn2)O
Isomeric Smiles
c1c(cc2c(n1)cc(o2)CO)O
Calculated Properties
JChem
Polar Surface Area
66.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
8.889868
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.14861515
LogD (pH = 7.4)
0.13606636
Log P
0.14963315
Molar Refractivity
41.0445
Polarizability
16.886345
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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