Molecule

ID:61460

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O
Molecular Mass
231.29358
Exact Mass
231.13716218
Charge
0
InChI
InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
InChIKey
HTQWGIHCFPWKAS-UHFFFAOYSA-N
Canonic Smiles
O=C1NCN(C21CCNCC2)c1ccccc1
Isomeric Smiles
C1CNCCC21N(CNC2=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.025911
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.4159174
LogD (pH = 7.4)
-1.523373
Log P
0.78648776
Molar Refractivity
66.3268
Polarizability
25.634092
Polar Surface Area
44.37
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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