Molecule

ID:30063

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrN₄S
Molecular Mass
349.24882
Exact Mass
348.00442944
Charge
0
InChI
InChI=1S/C14H12N4S.BrH/c15-10-4-6-11(7-5-10)17-14-18-13(9-19-14)12-3-1-2-8-16-12;/h1-9H,15H2,(H,17,18);1H
InChIKey
ZQLFSTWWEJEBSO-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Nc1scc(n1)c1ccccn1.Br
Isomeric Smiles
n1c(scc1c1ncccc1)Nc1ccc(N)cc1.Br
Calculated Properties
JChem
Acid pKa
14.625233
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.043874
LogD (pH = 7.4)
3.1273654
Log P
3.128542
Molar Refractivity
76.1616
Polarizability
30.036562
Polar Surface Area
63.83
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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