Molecule

ID:30045

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃
Molecular Mass
173.21444
Exact Mass
173.09529737
Charge
0
InChI
InChI=1S/C10H11N3/c1-7-2-4-8(5-3-7)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)
InChIKey
GVPFRVKDBZWRCZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1n[nH]c(c1)N
Isomeric Smiles
c1c(n[nH]c1N)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
14.327805
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0789962
LogD (pH = 7.4)
2.0842247
Log P
2.084292
Molar Refractivity
53.5045
Polarizability
21.026445
Polar Surface Area
54.7
Rotatable Bonds
1
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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