Molecule

ID:35194

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₄O
Molecular Mass
281.10866
Exact Mass
279.99597293
Charge
0
InChI
InChI=1S/C10H9BrN4O/c11-7-3-1-6(2-4-7)8-5-9(15-14-8)10(16)13-12/h1-5H,12H2,(H,13,16)(H,14,15)
InChIKey
DRDGWEUCSUKCAG-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1[nH]nc(c1)c1ccc(cc1)Br
Isomeric Smiles
c1(cc(n[nH]1)c1ccc(cc1)Br)C(=O)NN
Calculated Properties
JChem
Acid pKa
9.260907
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.5524807
LogD (pH = 7.4)
1.5476176
Log P
1.5534239
Molar Refractivity
65.5724
Polarizability
25.12678
Polar Surface Area
83.8
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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