Molecule

ID:54169

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c1-11-8(10)6-4-5-2-3-12-7(5)9-6/h2-4,9H,1H3
InChIKey
DIXOWBBVDPNRHQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)occ2
Isomeric Smiles
[nH]1c(cc2c1occ2)C(=O)OC
Calculated Properties
JChem
Acid pKa
6.4474583
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.373854
LogD (pH = 7.4)
0.73776823
Log P
1.41433
Molar Refractivity
40.5786
Polarizability
16.206394
Polar Surface Area
55.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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