Molecule

ID:6317

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁N₅O₂
Molecular Mass
327.38094
Exact Mass
327.16952494
Charge
0
InChI
InChI=1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3
InChIKey
DRCNRTRGWUYJBH-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(c1)CCCOc1c(C)cc(cc1C)n1nnc(n1)C
Isomeric Smiles
o1nc(C)cc1CCCOc1c(C)cc(cc1C)n1nnc(n1)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.3836403
LogD (pH = 7.4)
3.3836992
Log P
3.3837
Molar Refractivity
104.2063
Polarizability
34.411396
Polar Surface Area
78.86
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.05
LOG S
-3.49
Solubility (Water)
1.06e-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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