Molecule

ID:58932

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₅S
Molecular Mass
272.12504
Exact Mass
270.95272822
Charge
0
InChI
InChI=1S/C7H6BrN5S/c8-5-1-4(2-10-3-5)6-11-12-7(14)13(6)9/h1-3H,9H2,(H,12,14)
InChIKey
CLWVHWVEKZNDJA-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)c1nnc(n1N)S
Isomeric Smiles
Brc1cc(c2nnc(n2N)S)cnc1
Calculated Properties
JChem
Acid pKa
7.017011
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.2692726
LogD (pH = 7.4)
-0.21378219
Log P
0.28203276
Molar Refractivity
73.1744
Polarizability
22.733454
Polar Surface Area
69.62
Rotatable Bonds
1
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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