Molecule

ID:30175

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-7-3-5-9(6-4-7)10-8(2)11(12)14-13-10/h3-6H,1-2H3,(H3,12,13,14)
InChIKey
AWVHCNIBUDYGQG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1n[nH]c(c1C)N
Isomeric Smiles
c1(c(n[nH]c1N)c1ccc(cc1)C)C
Calculated Properties
JChem
Acid pKa
15.576394
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.590471
LogD (pH = 7.4)
2.5976214
Log P
2.5977132
Molar Refractivity
58.5457
Polarizability
22.79234
Polar Surface Area
54.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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