Molecule

ID:124334

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃
Molecular Mass
238.08392
Exact Mass
236.99015927
Charge
0
InChI
InChI=1S/C9H8BrN3/c10-9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey
RWPPUFZGOREGPN-UHFFFAOYSA-N
Canonic Smiles
Brc1ncn(n1)Cc1ccccc1
Isomeric Smiles
n1c(nn(c1)Cc1ccccc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4976606
LogD (pH = 7.4)
2.4976625
Log P
2.4976625
Molar Refractivity
66.8456
Polarizability
20.540903
Polar Surface Area
30.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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