Molecule

ID:61103

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₆O₂
Molecular Mass
338.36382
Exact Mass
338.14912385
Charge
0
InChI
InChI=1S/C17H18N6O2/c1-4-25-16(24)13-11-19-17-20-15(12-5-8-18-9-6-12)21-23(17)14(13)7-10-22(2)3/h5-11H,4H2,1-3H3/b10-7+
InChIKey
UBRQWPJDDUDJTE-JXMROGBWSA-N
Canonic Smiles
CCOC(=O)c1cnc2n(c1/C=C/N(C)C)nc(n2)c1ccncc1
Isomeric Smiles
n12c(nc(n1)c1ccncc1)ncc(c2/C=C/N(C)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
0.825798
LogD (pH = 7.4)
2.0889108
Log P
2.1976979
Molar Refractivity
116.9013
Polarizability
35.51069
Polar Surface Area
85.51
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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