Molecule

ID:88646

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c1-12-9(11)7-5-6-3-2-4-10-8(6)13-7/h2-5H,1H3
InChIKey
JPXVCZKRDSLJNB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c(o1)nccc2
Isomeric Smiles
n1c2c(ccc1)cc(o2)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2056355
LogD (pH = 7.4)
1.2056369
Log P
1.205637
Molar Refractivity
44.5976
Polarizability
17.603836
Polar Surface Area
52.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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