Molecule

ID:61074

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O₂
Molecular Mass
271.31438
Exact Mass
271.1320768
Charge
0
InChI
InChI=1S/C15H17N3O2/c1-3-20-14(19)13-10-17-15(18-11(13)2)16-9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,16,17,18)
InChIKey
TZBQVZUKPBMPCA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1C)NCc1ccccc1
Isomeric Smiles
c1(c(nc(nc1)NCc1ccccc1)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
13.892579
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4168537
LogD (pH = 7.4)
2.4174204
Log P
2.4174278
Molar Refractivity
78.8401
Polarizability
29.143059
Polar Surface Area
64.11
Rotatable Bonds
6
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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