Molecule

ID:46872

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁BrClNO
Molecular Mass
334.67964
Exact Mass
333.04950398
Charge
0
InChI
InChI=1S/C14H20BrNO.ClH/c1-2-3-11-10-12(15)4-5-14(11)17-13-6-8-16-9-7-13;/h4-5,10,13,16H,2-3,6-9H2,1H3;1H
InChIKey
PIRGJAHOCJMGKC-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(Br)ccc1OC1CCNCC1.Cl
Isomeric Smiles
c1(c(cc(cc1)Br)CCC)OC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4232454
LogD (pH = 7.4)
1.267564
Log P
3.630644
Molar Refractivity
74.5436
Polarizability
29.159351
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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