Molecule

ID:5681

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₅O₂
Molecular Mass
325.36506
Exact Mass
325.15387487
Charge
0
InChI
InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
InChIKey
ITOYZJGFTNTKKR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1nn(c2c1c(N)ncn2)C1CCC1
Isomeric Smiles
C1CCC1n1nc(c2c1ncnc2N)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
19.697542
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1920867
LogD (pH = 7.4)
2.1965292
Log P
2.2573333
Molar Refractivity
102.4227
Polarizability
35.86952
Polar Surface Area
88.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.73
LOG S
-3.31
Solubility (Water)
1.61e-01 g/l
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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