Molecule

ID:46900

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁BrClNO
Molecular Mass
334.67964
Exact Mass
333.04950398
Charge
0
InChI
InChI=1S/C14H20BrNO.ClH/c1-14(2,3)12-8-10(15)4-5-13(12)17-11-6-7-16-9-11;/h4-5,8,11,16H,6-7,9H2,1-3H3;1H
InChIKey
YQKMXAOXSWZRHL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(C)(C)C)OC1CNCC1.Cl
Isomeric Smiles
c1(c(OC2CCNC2)ccc(c1)Br)C(C)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.48268664
LogD (pH = 7.4)
0.9672327
Log P
3.713182
Molar Refractivity
74.1009
Polarizability
29.157919
Polar Surface Area
21.26
Rotatable Bonds
3
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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