Molecule

ID:6165

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃BrClNO
Molecular Mass
350.63752
Exact Mass
348.98690372
Charge
0
InChI
InChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
InChIKey
IKGXHBGCVQTQBH-UHFFFAOYSA-N
Canonic Smiles
COc1cc2CCN=C(c2cc1Cl)c1cccc(c1)Br
Isomeric Smiles
Clc1c(OC)cc2c(c1)C(=NCC2)c1cc(Br)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.744901
LogD (pH = 7.4)
4.9211698
Log P
4.923951
Molar Refractivity
85.7877
Polarizability
32.49378
Polar Surface Area
21.59
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.32
LOG S
-5.81
Solubility (Water)
5.39e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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