Molecule

ID:46728

General Information
Structure
Molecular Formula
C₁₇H₂₈ClNO
Molecular Mass
297.86332
Exact Mass
297.1859422
Charge
0
InChI
InChI=1S/C17H27NO.ClH/c1-13(2)17-7-6-16(11-14(17)3)19-10-8-15-5-4-9-18-12-15;/h6-7,11,13,15,18H,4-5,8-10,12H2,1-3H3;1H
InChIKey
ITQPWFKWESQVRE-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1C)OCCC1CCCNC1)C.Cl
Isomeric Smiles
c1(c(cc(cc1)OCCC1CNCCC1)C)C(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.88861054
LogD (pH = 7.4)
1.2646606
Log P
4.122933
Molar Refractivity
81.3286
Polarizability
31.940115
Polar Surface Area
21.26
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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