Molecule
ID:52467
General Information
Molecular Formula
C₇H₅IN₄
Molecular Mass
272.04587
Exact Mass
271.95589418
Charge
0
InChI
InChI=1S/C7H5IN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChIKey
HAHMPMXOMXURJC-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)c1nnn[nH]1
Isomeric Smiles
[nH]1nnnc1c1ccc(cc1)I
Calculated Properties
JChem
Acid pKa
4.2941794
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0945625
LogD (pH = 7.4)
0.58437014
Log P
2.1827505
Molar Refractivity
66.7827
Polarizability
20.880203
Polar Surface Area
54.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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