Molecule

ID:128906

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O₂
Molecular Mass
271.31438
Exact Mass
271.1320768
Charge
0
InChI
InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)
InChIKey
IPKZCLGGYKRDES-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ncc2c(c1)cco2)NC1CN2CCC1CC2
Isomeric Smiles
n1cc2occc2cc1C(=O)NC1CN2CCC1CC2
Calculated Properties
JChem
Acid pKa
14.535064
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4073635
LogD (pH = 7.4)
0.29083017
Log P
0.7505125
Molar Refractivity
74.3156
Polarizability
29.612497
Polar Surface Area
58.37
Rotatable Bonds
2
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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