Molecule

ID:10634

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,10H2,1-2H3
InChIKey
ZOOQFAUFPWXUMI-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cccc1N)C(=O)OC
Isomeric Smiles
c1cc(c(c(c1)C(=O)OC)C)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6601038
LogD (pH = 7.4)
1.6612042
Log P
1.6612182
Molar Refractivity
47.8249
Polarizability
17.654545
Polar Surface Area
52.32
Rotatable Bonds
2
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