Molecule

ID:18577

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O
Molecular Mass
231.29358
Exact Mass
231.13716218
Charge
0
InChI
InChI=1S/C13H17N3O/c1-4-7-14-9-10-5-6-11-12(8-10)16(3)13(17)15(11)2/h4-6,8,14H,1,7,9H2,2-3H3
InChIKey
KJBDFDIZZQAADT-UHFFFAOYSA-N
Canonic Smiles
C=CCNCc1ccc2c(c1)n(C)c(=O)n2C
Isomeric Smiles
c1(=O)n(c2c(n1C)ccc(c2)CNCC=C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4595662
LogD (pH = 7.4)
0.08239065
Log P
1.5250068
Molar Refractivity
68.6373
Polarizability
26.088003
Polar Surface Area
35.58
Rotatable Bonds
4
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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