Molecule

ID:128987

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₅
Molecular Mass
245.32346
Exact Mass
245.16404563
Charge
0
InChI
InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)
InChIKey
IVVNZDGDKPTYHK-UHFFFAOYSA-N
Canonic Smiles
CC(C(C)(C)C)/N=C(/Nc1ccncc1)\NC#N
Isomeric Smiles
CC(C(C)(C)C)/N=C(\NC#N)/Nc1ccncc1
Calculated Properties
JChem
Acid pKa
19.505377
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9396375
LogD (pH = 7.4)
2.2438154
Log P
2.2502475
Molar Refractivity
72.8113
Polarizability
26.998304
Polar Surface Area
73.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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