Molecule

ID:89075

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c13-11(6-8-12-9-7-11)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
InChIKey
KQKFQBTWXOGINC-UHFFFAOYSA-N
Canonic Smiles
OC1(CCNCC1)c1ccccc1
Isomeric Smiles
OC1(c2ccccc2)CCNCC1
Calculated Properties
JChem
Acid pKa
14.000117
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.381969
LogD (pH = 7.4)
-1.2046516
Log P
0.77342296
Molar Refractivity
52.9199
Polarizability
20.96048
Polar Surface Area
32.26
Rotatable Bonds
1
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