Molecule

ID:14008

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrN₄S
Molecular Mass
349.24882
Exact Mass
348.00442944
Charge
0
InChI
InChI=1S/C14H12N4S.BrH/c15-11-1-3-12(4-2-11)17-14-18-13(9-19-14)10-5-7-16-8-6-10;/h1-9H,15H2,(H,17,18);1H
InChIKey
VMAYVHOFWBMQQR-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Nc1scc(n1)c1ccncc1.Br
Isomeric Smiles
c1(c2ccncc2)nc(sc1)Nc1ccc(cc1)N.Br
Calculated Properties
JChem
Acid pKa
14.762287
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.6425354
LogD (pH = 7.4)
2.7413
Log P
2.7426918
Molar Refractivity
76.5336
Polarizability
30.025393
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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