Molecule

ID:116556

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₆O
Molecular Mass
274.32162
Exact Mass
274.15420923
Charge
0
InChI
InChI=1S/C13H18N6O/c1-20-12-4-2-11(3-5-12)19-13(15-16-17-19)10-18-8-6-14-7-9-18/h2-5,14H,6-10H2,1H3
InChIKey
LLQSUMPRFHENBV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1nnnc1CN1CCNCC1
Isomeric Smiles
c1(n(nnn1)c1ccc(cc1)OC)CN1CCNCC1
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.7843442
LogD (pH = 7.4)
-1.4718684
Log P
0.33163375
Molar Refractivity
78.0812
Polarizability
29.703726
Polar Surface Area
68.1
Rotatable Bonds
4
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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