Molecule

ID:61140

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉N₅O
Molecular Mass
321.37636
Exact Mass
321.15896025
Charge
0
InChI
InChI=1S/C18H19N5O/c1-9-6-10(2)16-14(7-9)11(3)21-18(22-16)23-17-19-8-15(13(5)24)12(4)20-17/h6-8H,1-5H3,(H,19,20,21,22,23)
InChIKey
KTYCKBHTOHVFIC-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)c(C)nc(n2)Nc1ncc(c(n1)C)C(=O)C
Isomeric Smiles
c1(nc2c(c(n1)C)cc(cc2C)C)Nc1nc(c(cn1)C(=O)C)C
Calculated Properties
JChem
Acid pKa
6.925321
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.1292577
LogD (pH = 7.4)
2.57657
Log P
3.1462805
Molar Refractivity
93.5112
Polarizability
35.78337
Polar Surface Area
80.66
Rotatable Bonds
3
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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