Molecule

ID:4286

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO
Molecular Mass
133.14728
Exact Mass
133.05276385
Charge
0
InChI
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1
InChIKey
NNICRUQPODTGRU-MRVPVSSYSA-N
Canonic Smiles
O[C@@H](c1ccccc1)C#N
Isomeric Smiles
O[C@H](C#N)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.795695
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9537843
LogD (pH = 7.4)
0.95376706
Log P
0.9537845
Molar Refractivity
37.6831
Polarizability
14.46246
Polar Surface Area
44.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.68
LOG S
-1.35
Solubility (Water)
5.89e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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