Molecule

ID:83374

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3,11H2
InChIKey
BEVVUJBVEXJGKM-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)CCCC2=O
Isomeric Smiles
O=C1c2c(cc(cc2)N)CCC1
Calculated Properties
JChem
Acid pKa
17.193644
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.451092
LogD (pH = 7.4)
1.4521848
Log P
1.4521987
Molar Refractivity
49.0271
Polarizability
18.153807
Polar Surface Area
43.09
Rotatable Bonds
0
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