Molecule

ID:30543

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-2-8-3-5-9(6-4-8)10-7-11(12)14-13-10/h3-7H,2H2,1H3,(H3,12,13,14)
InChIKey
JTJUUTBMBCHAFR-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1cc([nH]n1)N
Isomeric Smiles
c1c(n[nH]c1N)c1ccc(cc1)CC
Calculated Properties
JChem
Acid pKa
14.325084
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5236
LogD (pH = 7.4)
2.5287938
Log P
2.5288606
Molar Refractivity
58.1055
Polarizability
22.872698
Polar Surface Area
54.7
Rotatable Bonds
2
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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