Molecule

ID:101200

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c14-10-11-5-4-6-12(9-11)13-7-2-1-3-8-13/h4-6,9,14H,1-3,7-8,10H2
InChIKey
HNESBVGXCDQHLJ-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)N1CCCCC1
Isomeric Smiles
N1(c2cc(CO)ccc2)CCCCC1
Calculated Properties
JChem
Acid pKa
15.10175
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9782528
LogD (pH = 7.4)
2.1613905
Log P
2.164306
Molar Refractivity
59.4445
Polarizability
22.40898
Polar Surface Area
23.47
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
Molecule Details
References
Bioactivity
Navigation