Molecule

ID:84982

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
InChIKey
KGSVNOLLROCJQM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNCc1ccccc1
Isomeric Smiles
N(Cc1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.0534189
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4613912
LogD (pH = 7.4)
-1.4630319
Log P
-1.4613519
Molar Refractivity
45.3906
Polarizability
17.88541
Polar Surface Area
49.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation