Molecule

ID:78569

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5H,6,8H2
InChIKey
RCUIWQWWDLZNMS-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)OCc1ccccc1
Isomeric Smiles
O(Cc1ccccc1)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.980697
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5970553
LogD (pH = 7.4)
1.5859522
Log P
1.5971987
Molar Refractivity
47.3488
Polarizability
18.300747
Polar Surface Area
50.09
Rotatable Bonds
4
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
References
Bioactivity
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