Molecule
ID:36061
General Information
Molecular Formula
C₉H₉BrN₄O
Molecular Mass
269.09796
Exact Mass
267.99597293
Charge
0
InChI
InChI=1S/C9H9BrN4O/c10-4-1-2-6-5(3-4)7(11)8(13-6)9(15)14-12/h1-3,13H,11-12H2,(H,14,15)
InChIKey
ZNTPHTOWOXLHGC-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1[nH]c2c(c1N)cc(cc2)Br
Isomeric Smiles
c1(ccc2[nH]c(c(c2c1)N)C(=O)NN)Br
Calculated Properties
JChem
Acid pKa
15.015297
H Acceptors
3
H Donor
4
LogD (pH = 5.5)
1.1345893
LogD (pH = 7.4)
1.1359824
Log P
1.1360002
Molar Refractivity
62.9077
Polarizability
23.731411
Polar Surface Area
96.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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