Molecule

ID:129489

General Information
Structure
Molecular Formula
C₁₈H₂₁BrClNO₂
Molecular Mass
398.72184
Exact Mass
397.0444186
Charge
0
InChI
InChI=1S/C18H20ClNO2.BrH/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19;/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3;1H
InChIKey
FHYWNBUFNGHNCP-UHFFFAOYSA-N
Canonic Smiles
CN1CCc2c(C(C1)c1cccc(c1)C)cc(c(c2Cl)O)O.Br
Isomeric Smiles
Br.Clc1c2c(cc(O)c1O)C(c1cccc(c1)C)CN(CC2)C
Calculated Properties
JChem
Acid pKa
7.7880073
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4919642
LogD (pH = 7.4)
3.1562696
Log P
3.4567764
Molar Refractivity
91.0397
Polarizability
34.62634
Polar Surface Area
43.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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