Molecule

ID:46608

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrCl₂NO
Molecular Mass
355.09812
Exact Mass
352.99488156
Charge
0
InChI
InChI=1S/C13H17BrClNO.ClH/c14-12-9-10(15)4-5-13(12)17-8-6-11-3-1-2-7-16-11;/h4-5,9,11,16H,1-3,6-8H2;1H
InChIKey
MVTFWCLNGFNXDM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Br)OCCC1CCCCN1.Cl
Isomeric Smiles
c1(cc(ccc1OCCC1NCCCC1)Cl)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5685267
LogD (pH = 7.4)
1.1614294
Log P
3.7940614
Molar Refractivity
74.3508
Polarizability
29.338974
Polar Surface Area
21.26
Rotatable Bonds
4
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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