Molecule

ID:51648

General Information
Structure
Molecular Formula
C₁₄H₁₇N₃O
Molecular Mass
243.30428
Exact Mass
243.13716218
Charge
0
InChI
InChI=1S/C14H17N3O/c1-14(2,3)13(18)17-6-4-5-11-7-10(8-15)9-16-12(11)17/h7,9H,4-6H2,1-3H3
InChIKey
VCMMQTXCEYFHNO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc2c(c1)CCCN2C(=O)C(C)(C)C
Isomeric Smiles
c1(cnc2c(c1)CCCN2C(=O)C(C)(C)C)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.591897
LogD (pH = 7.4)
2.5918972
Log P
2.5918972
Molar Refractivity
69.5281
Polarizability
26.461746
Polar Surface Area
56.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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