Molecule

ID:6140

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₆O₂
Molecular Mass
354.40628
Exact Mass
354.18042397
Charge
0
InChI
InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3
InChIKey
QFSMMXJBEBXTJP-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1)c(n2)N1CCNCC1
Isomeric Smiles
n1(c(=O)n(c2c(c1=O)n(c(n2)N1CCNCC1)Cc1ccccc1)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.05
LogD (pH = 5.5)
-1.52
Log P
1.44
Rotatable Bonds
3
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
8.77
Polar Surface Area
73.71
Polarizability
37.58
Molar Refractivity
99.10
LOG S
-2.62
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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