Molecule

ID:60484

General Information
Structure
Molecular Formula
C₁₄H₁₆BrN₅OS
Molecular Mass
382.27874
Exact Mass
381.02589316
Charge
0
InChI
InChI=1S/C14H16BrN5OS/c1-3-8-20-12(10-4-6-11(15)7-5-10)18-19-14(20)22-9(2)13(21)17-16/h3-7,9H,1,8,16H2,2H3,(H,17,21)
InChIKey
KQFDRDIUYIEOIK-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(nnc1c1ccc(cc1)Br)SC(C(=O)NN)C
Isomeric Smiles
n1(c(nnc1c1ccc(cc1)Br)SC(C(=O)NN)C)CC=C
Calculated Properties
JChem
Acid pKa
12.2530775
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5847938
LogD (pH = 7.4)
2.587199
Log P
2.5872355
Molar Refractivity
105.2774
Polarizability
35.811527
Polar Surface Area
85.83
Rotatable Bonds
6
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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