Molecule

ID:52012

General Information
Structure
Molecular Formula
C₇H₇BrN₂S
Molecular Mass
231.11288
Exact Mass
229.95133123
Charge
0
InChI
InChI=1S/C7H6N2S.BrH/c10-6-9-5-7-2-1-3-8-4-7;/h1-4H,5H2;1H
InChIKey
KMDYQDNWXOQSOY-UHFFFAOYSA-N
Canonic Smiles
S=C=NCc1cccnc1.Br
Isomeric Smiles
c1c(cccn1)CN=C=S.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5124202
LogD (pH = 7.4)
1.5755671
Log P
1.5764507
Molar Refractivity
43.7848
Polarizability
16.99324
Polar Surface Area
25.25
Rotatable Bonds
2
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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