Molecule

ID:112947

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c1-14-7-3-2-6-4-9(11-13)10(12)8(6)5-7/h2-3,5,13H,4H2,1H3
InChIKey
BNMBBZNFBBNMDD-UHFFFAOYSA-N
Canonic Smiles
ON=C1Cc2c(C1=O)cc(cc2)OC
Isomeric Smiles
C1(=NO)C(=O)c2c(C1)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
9.524839
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5329747
LogD (pH = 7.4)
1.5297834
Log P
1.5330155
Molar Refractivity
50.7556
Polarizability
19.13385
Polar Surface Area
58.89
Rotatable Bonds
1
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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