Molecule

ID:18768

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-8-10(11(12)14(2)13-8)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
InChIKey
PBVCIAKCHUXQTA-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1c1ccccc1)N)C
Isomeric Smiles
c1(c(n(nc1C)C)N)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.42556
LogD (pH = 7.4)
1.4398808
Log P
1.4400665
Molar Refractivity
68.6428
Polarizability
22.787327
Polar Surface Area
43.84
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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