Molecule

ID:3617

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₆O₂
Molecular Mass
340.3797
Exact Mass
340.16477391
Charge
0
InChI
InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
InChIKey
XWCCXDBXMCTZPW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)CN(c1cnc2c(c1)c(N)nc(n2)N)C
Isomeric Smiles
c1(nc2c(c(n1)N)cc(cn2)N(Cc1cc(cc(c1)OC)OC)C)N
Calculated Properties
JChem
Acid pKa
16.08332
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
1.6389045
LogD (pH = 7.4)
1.6646225
Log P
1.6649607
Molar Refractivity
99.8443
Polarizability
36.20667
Polar Surface Area
112.41
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.16
LOG S
-3.0
Solubility (Water)
3.38e-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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