Molecule

ID:70272

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO
Molecular Mass
133.14728
Exact Mass
133.05276385
Charge
0
InChI
InChI=1S/C8H7NO/c1-6-2-3-7(5-9)4-8(6)10/h2-4,10H,1H3
InChIKey
UXNPMDKLHYMKBZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)O)C
Isomeric Smiles
C(#N)c1cc(c(cc1)C)O
Calculated Properties
JChem
Acid pKa
8.786795
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.038975
LogD (pH = 7.4)
2.0218377
Log P
2.0391982
Molar Refractivity
38.8017
Polarizability
14.524824
Polar Surface Area
44.02
Rotatable Bonds
0
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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