Molecule

ID:66891

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃
Molecular Mass
238.08392
Exact Mass
236.99015927
Charge
0
InChI
InChI=1S/C9H8BrN3/c10-9-5-12-13(7-9)6-8-2-1-3-11-4-8/h1-5,7H,6H2
InChIKey
ROCSBEALVUBRBM-UHFFFAOYSA-N
Canonic Smiles
Brc1cnn(c1)Cc1cccnc1
Isomeric Smiles
c1c(cccn1)Cn1ncc(c1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5339757
LogD (pH = 7.4)
1.6744399
Log P
1.6766592
Molar Refractivity
65.0399
Polarizability
20.419903
Polar Surface Area
30.71
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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