Molecule

ID:14352

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄
Molecular Mass
198.2239
Exact Mass
198.09054634
Charge
0
InChI
InChI=1S/C11H10N4/c1-6-2-3-9-7(4-6)5-8-10(12)14-15-11(8)13-9/h2-5H,1H3,(H3,12,13,14,15)
InChIKey
RKOSJFGLKQAHTK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)cc1c(n2)[nH]nc1N
Isomeric Smiles
c12c(cc3c(n1)ccc(c3)C)c(n[nH]2)N
Calculated Properties
JChem
Acid pKa
14.913532
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0982897
LogD (pH = 7.4)
2.100351
Log P
2.1003773
Molar Refractivity
60.0021
Polarizability
23.5249
Polar Surface Area
67.59
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
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Molecule Details
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References
Bioactivity
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