Molecule

ID:2761

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO
Molecular Mass
123.15246
Exact Mass
123.06841391
Charge
0
InChI
InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2
InChIKey
VYFOAVADNIHPTR-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccc1N
Isomeric Smiles
Nc1ccccc1CO
Calculated Properties
JChem
Acid pKa
14.988885
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.3721612
LogD (pH = 7.4)
0.3769092
Log P
0.37697008
Molar Refractivity
37.5743
Polarizability
13.923226
Polar Surface Area
46.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.13
LOG S
-0.43
Solubility (Water)
4.62e+01 g/l
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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