Molecule

ID:46128

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅BrClNO
Molecular Mass
362.7328
Exact Mass
361.08080411
Charge
0
InChI
InChI=1S/C16H24BrNO.ClH/c1-2-4-14-11-15(17)6-7-16(14)19-10-8-13-5-3-9-18-12-13;/h6-7,11,13,18H,2-5,8-10,12H2,1H3;1H
InChIKey
NCMIIYGAEMQRIC-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(Br)ccc1OCCC1CCCNC1.Cl
Isomeric Smiles
c1(c(ccc(c1)Br)OCCC1CNCCC1)CCC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3014914
LogD (pH = 7.4)
1.6775414
Log P
4.5358133
Molar Refractivity
83.9626
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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