Molecule

ID:46129

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅BrClNO
Molecular Mass
362.7328
Exact Mass
361.08080411
Charge
0
InChI
InChI=1S/C16H24BrNO.ClH/c1-2-5-13-12-14(17)7-8-16(13)19-11-9-15-6-3-4-10-18-15;/h7-8,12,15,18H,2-6,9-11H2,1H3;1H
InChIKey
UMYURRDMBGFMQF-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(Br)ccc1OCCC1CCCCN1.Cl
Isomeric Smiles
c1(c(ccc(c1)Br)OCCC1NCCCC1)CCC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3670408
LogD (pH = 7.4)
1.9599433
Log P
4.5925756
Molar Refractivity
83.7892
Polarizability
32.823776
Polar Surface Area
21.26
Rotatable Bonds
6
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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