Molecule
ID:874228
General Information
Molecular Formula
C₁₇H₂₃N₅O₂
Molecular Mass
329.3968231678009
Exact Mass
329.185173869133
Charge
0
InChI
InChI=1/C17H23N5O2/c1-12-4-3-5-14-16(12)19-11-20-17(14)22-6-7-24-13(9-22)8-21(2)10-15(18)23/h3-5,11,13H,6-10H2,1-2H3,(H2,18,23)
InChIKey
VKFCKYLJXRIYGN-UHFFFAOYNA-N
Canonic Smiles
Cc1cccc2c(ncnc12)N3CCOC(CN(C)CC(N)=O)C3
Isomeric Smiles
Cc1cccc2c(N3CCOC(CN(C)CC(N)=O)C3)ncnc12
Calculated Properties
Provided by Enamine
CLogP
1.09
H Donor
1
Polar Surface Area
84.58
Rotatable Bonds
5
JChem
Log P
1.17
LogD (pH = 7.4)
1.08
LogD (pH = 5.5)
-0.26
Rotatable Bonds
5
H Donor
1
H Acceptors
6
Polar Surface Area
84.58
Molar Refractivity
93
Polarizability
35.68
Acid pKa
15.86
Lipinski's Rule of Five
true
LOG S
-3.38
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity