Molecule

ID:59010

General Information
Structure
Molecular Formula
C₁₀H₁₀BrN₃O
Molecular Mass
268.1099
Exact Mass
267.00072396
Charge
0
InChI
InChI=1S/C10H10BrN3O/c1-5-7-4-6(11)2-3-8(7)13-9(5)10(15)14-12/h2-4,13H,12H2,1H3,(H,14,15)
InChIKey
OMCXWXWQJHHURB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1[nH]c2c(c1C)cc(cc2)Br
Isomeric Smiles
c1cc(cc2c1[nH]c(c2C)C(=O)NN)Br
Calculated Properties
JChem
Acid pKa
13.283344
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.8271737
LogD (pH = 7.4)
1.8283323
Log P
1.8283476
Molar Refractivity
63.2485
Polarizability
24.313206
Polar Surface Area
70.91
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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