Molecule

ID:27619

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-5H,1H3
InChIKey
ATFKBWNEVZUSKC-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccccc1C(=O)OC
Isomeric Smiles
c1(C(=O)OC)c(N=C=O)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8862784
LogD (pH = 7.4)
1.8862784
Log P
1.8862784
Molar Refractivity
47.1553
Polarizability
17.104137
Polar Surface Area
55.73
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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