Molecule

ID:73626

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-8-7-9(2)14(13-8)11-5-3-10(12)4-6-11/h3-7H,12H2,1-2H3
InChIKey
BKLODFMZXGBJAE-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)n1nc(cc1C)C
Isomeric Smiles
n1(c2ccc(cc2)N)nc(C)cc1C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4122001
LogD (pH = 7.4)
1.5588362
Log P
1.5610698
Molar Refractivity
58.8613
Polarizability
22.084743
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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