Molecule

ID:65096

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrN₅O₂
Molecular Mass
300.112
Exact Mass
299.00178659
Charge
0
InChI
InChI=1S/C9H10BrN5O2/c1-5(16)17-3-2-15-8-6(14-9(15)10)7(11)12-4-13-8/h4H,2-3H2,1H3,(H2,11,12,13)
InChIKey
NZSBWJIBMAJTTQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OCCn1c(Br)nc2c1ncnc2N
Isomeric Smiles
n1cnc2c(c1N)nc(n2CCOC(=O)C)Br
Calculated Properties
JChem
Acid pKa
18.345598
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.48840633
LogD (pH = 7.4)
0.5075047
Log P
0.50775385
Molar Refractivity
64.5646
Polarizability
24.59316
Polar Surface Area
95.92
Rotatable Bonds
4
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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