Molecule

ID:124131

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃
Molecular Mass
223.27312
Exact Mass
223.11094743
Charge
0
InChI
InChI=1S/C14H13N3/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H2,15,16,17)
InChIKey
FXMPPQGQNSTUGE-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CNc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.401886
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9884946
LogD (pH = 7.4)
3.015783
Log P
3.1410053
Molar Refractivity
69.2482
Polarizability
27.288042
Polar Surface Area
40.71
Rotatable Bonds
3
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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