Molecule

ID:63404

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c1-4-6-2-5(8)3-9-7(6)11-10-4/h2-3H,1H3,(H,9,10,11)
InChIKey
NHGRQAMIQCHTFI-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)c(C)n[nH]2
Isomeric Smiles
c1(n[nH]c2ncc(cc12)Br)C
Calculated Properties
JChem
Acid pKa
13.569492
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.346001
LogD (pH = 7.4)
1.346217
Log P
1.3462201
Molar Refractivity
46.0831
Polarizability
17.678915
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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