Molecule

ID:33397

General Information
Structure
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Molecular Formula
C₁₂H₁₁N₃
Molecular Mass
197.23584
Exact Mass
197.09529737
Charge
0
InChI
InChI=1S/C12H11N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,(H,13,14)
InChIKey
ALIFPGGMJDWMJH-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)N/N=N/c1ccccc1
Isomeric Smiles
N(=N\c1ccccc1)/Nc1ccccc1
Calculated Properties
JChem
Acid pKa
19.171627
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9220102
LogD (pH = 7.4)
3.922015
Log P
3.9220152
Molar Refractivity
65.3833
Polarizability
22.73485
Polar Surface Area
36.75
Rotatable Bonds
3
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
No Data Available
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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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