Molecule

ID:44139

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₃
Molecular Mass
189.16748
Exact Mass
189.04259309
Charge
0
InChI
InChI=1S/C10H7NO3/c11-4-3-8(12)7-1-2-9-10(5-7)14-6-13-9/h1-2,5H,3,6H2
InChIKey
WSZFLWZOMWQGPD-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccc2c(c1)OCO2
Isomeric Smiles
c1c(ccc2c1OCO2)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.756072
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1040636
LogD (pH = 7.4)
1.0856019
Log P
1.1043041
Molar Refractivity
47.5511
Polarizability
18.257719
Polar Surface Area
59.32
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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