Molecule

ID:42296

General Information
Structure
MolImage
Molecular Formula
C₅H₇BrN₄O
Molecular Mass
219.03928
Exact Mass
217.98032286
Charge
0
InChI
InChI=1S/C5H7BrN4O/c1-2-3(6)4(10-9-2)5(11)8-7/h7H2,1H3,(H,8,11)(H,9,10)
InChIKey
DLYFJKYYCUQRFJ-UHFFFAOYSA-N
Canonic Smiles
Cc1c(Br)c(n[nH]1)C(=O)NN
Isomeric Smiles
c1(n[nH]c(c1Br)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
10.870083
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.18525256
LogD (pH = 7.4)
0.18561701
Log P
0.18575868
Molar Refractivity
45.7084
Polarizability
16.29666
Polar Surface Area
83.8
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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