Molecule

ID:130366

General Information
Structure
Molecular Formula
C₁₈H₁₈BrClN₂O
Molecular Mass
393.70532
Exact Mass
392.02910289
Charge
0
InChI
InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3
InChIKey
WABYCCJHARSRBH-UHFFFAOYSA-N
Canonic Smiles
COCC1CN=C(c2c(N1C)ccc(c2)Br)c1ccccc1Cl
Isomeric Smiles
Clc1ccccc1C1=NCC(COC)N(C)c2c1cc(Br)cc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0279336
LogD (pH = 7.4)
3.7186747
Log P
4.991044
Molar Refractivity
99.1882
Polarizability
37.393116
Polar Surface Area
24.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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