Molecule

ID:110468

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO
Molecular Mass
207.31194
Exact Mass
207.1623143
Charge
0
InChI
InChI=1S/C13H21NO/c1-5-14(6-2)9-12-10(3)7-8-11(4)13(12)15/h7-8,15H,5-6,9H2,1-4H3
InChIKey
HMLGJNITDIMQCI-UHFFFAOYSA-N
Canonic Smiles
CCN(Cc1c(C)ccc(c1O)C)CC
Isomeric Smiles
CCN(CC)Cc1c(C)ccc(C)c1O
Calculated Properties
JChem
Acid pKa
8.775352
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.070573136
LogD (pH = 7.4)
1.06164
Log P
2.2320848
Molar Refractivity
66.1612
Polarizability
25.218384
Polar Surface Area
23.47
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