Molecule

ID:87185

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₄S
Molecular Mass
283.14768
Exact Mass
281.95747924
Charge
0
InChI
InChI=1S/C9H7BrN4S/c10-7-5(14-9(11)15)1-2-6-8(7)13-4-3-12-6/h1-4H,(H3,11,14,15)
InChIKey
HURGDIYVXQDVMD-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc2c(c1Br)nccn2
Isomeric Smiles
n1ccnc2c(c(ccc12)NC(=S)N)Br
Calculated Properties
JChem
Acid pKa
9.216366
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8617753
LogD (pH = 7.4)
1.855617
Log P
1.8618654
Molar Refractivity
66.6038
Polarizability
26.317102
Polar Surface Area
63.83
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation