Molecule

ID:46145

General Information
Structure
Molecular Formula
C₁₆H₂₅BrClNO
Molecular Mass
362.7328
Exact Mass
361.08080411
Charge
0
InChI
InChI=1S/C16H24BrNO.ClH/c1-12(2)15-11-13(17)6-7-16(15)19-10-8-14-5-3-4-9-18-14;/h6-7,11-12,14,18H,3-5,8-10H2,1-2H3;1H
InChIKey
TYTXBNRBCAHLAC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(C)C)OCCC1CCCCN1.Cl
Isomeric Smiles
c1(c(ccc(c1)Br)OCCC1NCCCC1)C(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2094911
LogD (pH = 7.4)
1.8023937
Log P
4.4350257
Molar Refractivity
83.7368
Polarizability
32.823154
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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