Molecule

ID:54494

General Information
Structure
MolImage
Molecular Formula
C₈H₆IN₃
Molecular Mass
271.05781
Exact Mass
270.96064521
Charge
0
InChI
InChI=1S/C8H6IN3/c9-7-5(10)4-12-6-2-1-3-11-8(6)7/h1-4H,10H2
InChIKey
JVBCOKNQHUKGGS-UHFFFAOYSA-N
Canonic Smiles
Nc1cnc2c(c1I)nccc2
Isomeric Smiles
c1c(c(c2c(n1)cccn2)I)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.399082
LogD (pH = 7.4)
1.3990967
Log P
1.3990968
Molar Refractivity
55.5133
Polarizability
22.270975
Polar Surface Area
51.8
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
References
Bioactivity
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