Molecule

ID:72133

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉N₅O
Molecular Mass
321.37636
Exact Mass
321.15896025
Charge
0
InChI
InChI=1S/C18H19N5O/c1-24-14-9-7-13(8-10-14)17-15(19)16(12-5-3-2-4-6-12)22-18-20-11-21-23(17)18/h2-11,15-17H,19H2,1H3,(H,20,21,22)
InChIKey
QAKWCDKFQTULHZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1C(N)C(Nc2n1ncn2)c1ccccc1
Isomeric Smiles
c12n(C(C(C(N1)c1ccccc1)N)c1ccc(cc1)OC)ncn2
Calculated Properties
JChem
Acid pKa
16.664934
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.50410837
LogD (pH = 7.4)
0.8817272
Log P
2.3736818
Molar Refractivity
104.4824
Polarizability
35.32618
Polar Surface Area
77.99
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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