Molecule

ID:85574

General Information
Structure
Molecular Formula
C₁₈H₁₉BrClN₃OS
Molecular Mass
440.78496
Exact Mass
439.01207292
Charge
0
InChI
InChI=1S/C18H19BrClN3OS/c19-12-17(15-4-2-1-3-5-15)22-23(10-11-24)18(25)21-13-14-6-8-16(20)9-7-14/h1-9,24H,10-13H2,(H,21,25)
InChIKey
VQZLQHIUZHQQNL-UHFFFAOYSA-N
Canonic Smiles
OCCN(C(=S)NCc1ccc(cc1)Cl)/N=C(/c1ccccc1)\CBr
Isomeric Smiles
N(=C(\c1ccccc1)/CBr)/N(C(=S)NCc1ccc(cc1)Cl)CCO
Calculated Properties
JChem
Acid pKa
11.042887
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.318996
LogD (pH = 7.4)
4.318927
Log P
4.3190365
Molar Refractivity
111.2912
Polarizability
42.505928
Polar Surface Area
47.86
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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