Molecule

ID:115451

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃N₇
Molecular Mass
337.42212
Exact Mass
337.20149377
Charge
0
InChI
InChI=1S/C18H23N7/c19-6-7-25-18-16(12-22-25)17(20-14-21-18)24-10-8-23(9-11-24)13-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13,19H2
InChIKey
HRUZOHHWKOXNKR-UHFFFAOYSA-N
Canonic Smiles
NCCn1ncc2c1ncnc2N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c12c(n(nc2)CCN)ncnc1N1CCN(Cc2ccccc2)CC1
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-4.1394854
LogD (pH = 7.4)
-1.3907491
Log P
1.3410457
Molar Refractivity
111.2606
Polarizability
38.06058
Polar Surface Area
76.1
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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