Molecule

ID:68051

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O
Molecular Mass
231.29358
Exact Mass
231.13716218
Charge
0
InChI
InChI=1S/C13H17N3O/c1-15-11-4-2-3-5-12(11)16(13(15)17)10-6-8-14-9-7-10/h2-5,10,14H,6-9H2,1H3
InChIKey
VEWTUUDVRSEVLC-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=O)n(c2c1cccc2)C1CCNCC1
Isomeric Smiles
c1(=O)n(c2c(n1C1CCNCC1)cccc2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.320169
LogD (pH = 7.4)
-1.4006763
Log P
0.87916636
Molar Refractivity
66.383
Polarizability
25.603123
Polar Surface Area
35.58
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
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References
Bioactivity
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