Molecule

ID:27378

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClN₂OS
Molecular Mass
305.57874
Exact Mass
303.9072735
Charge
0
InChI
InChI=1S/C9H6BrClN2OS/c10-4-2-1-3-5-6(4)7(11)8(15-5)9(14)13-12/h1-3H,12H2,(H,13,14)
InChIKey
FTWJTGIWYBGZRH-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1sc2c(c1Cl)c(Br)ccc2
Isomeric Smiles
c1(c(c2c(s1)cccc2Br)Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.675906
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9081597
LogD (pH = 7.4)
2.9086635
Log P
2.9086719
Molar Refractivity
65.1723
Polarizability
25.582815
Polar Surface Area
55.12
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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