Molecule

ID:3109

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂
Molecular Mass
149.14668
Exact Mass
149.04767847
Charge
0
InChI
InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1
InChIKey
HOOOPXDSCKBLFG-MRVPVSSYSA-N
Canonic Smiles
O[C@@H](c1ccc(cc1)O)C#N
Isomeric Smiles
O[C@H](C#N)c1ccc(O)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.65
LogD (pH = 5.5)
0.65
Log P
0.65
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.46
Polar Surface Area
64.25
Polarizability
14.54
Molar Refractivity
39.66
LOG S
-0.98
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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