Molecule

ID:58375

General Information
Structure
Molecular Formula
C₁₄H₂₁NO₂
Molecular Mass
235.32204
Exact Mass
235.15722892
Charge
0
InChI
InChI=1S/C14H21NO2/c1-4-10-7-11(5-2)14(9-16)12(6-3)13(10)8-15-17/h7-8,16-17H,4-6,9H2,1-3H3/b15-8+
InChIKey
BBHDVUIOGNDJGN-OVCLIPMQSA-N
Canonic Smiles
O/N=C/c1c(CC)cc(c(c1CC)CO)CC
Isomeric Smiles
c1(c(c(c(cc1CC)CC)CO)CC)/C=N/O
Calculated Properties
JChem
Acid pKa
9.33469
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7995415
LogD (pH = 7.4)
3.7967937
Log P
3.8018484
Molar Refractivity
72.2062
Polarizability
26.846426
Polar Surface Area
52.82
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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