Molecule

ID:6346

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃N₇O₂
Molecular Mass
393.44232
Exact Mass
393.19132301
Charge
0
InChI
InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1
InChIKey
XJNKUWDMCBZMTG-OAHLLOKOSA-N
Canonic Smiles
N#Cc1ccccc1Cn1c(nc2c1c(=O)n(C)c(=O)n2C)N1CCC[C@H](C1)N
Isomeric Smiles
c12c(nc(N3CCC[C@H](C3)N)n2Cc2ccccc2C#N)n(c(=O)n(C)c1=O)C
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.5175056
LogD (pH = 7.4)
-0.86565673
Log P
1.4957983
Molar Refractivity
109.2283
Polarizability
40.347725
Polar Surface Area
111.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.03
LOG S
-2.66
Solubility (Water)
8.61e-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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