Molecule

ID:64887

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃O₂
Molecular Mass
270.08272
Exact Mass
268.97998851
Charge
0
InChI
InChI=1S/C9H8BrN3O2/c1-13-7-6(12-9(13)10)3-5(4-11-7)8(14)15-2/h3-4H,1-2H3
InChIKey
DYRODOOKNCCFGR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc2c(c1)nc(n2C)Br
Isomeric Smiles
c1(cnc2c(c1)nc(n2C)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7005103
LogD (pH = 7.4)
1.7005137
Log P
1.7005137
Molar Refractivity
57.311
Polarizability
22.320866
Polar Surface Area
57.01
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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