Molecule

ID:30071

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₄O
Molecular Mass
246.30822
Exact Mass
246.14806122
Charge
0
InChI
InChI=1S/C13H18N4O/c14-13-15-11-3-1-2-4-12(11)17(13)6-5-16-7-9-18-10-8-16/h1-4H,5-10H2,(H2,14,15)
InChIKey
YIJDTMJFCSHGHV-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(n1CCN1CCOCC1)cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)CCN1CCOCC1)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4794086
LogD (pH = 7.4)
0.4523961
Log P
1.1386482
Molar Refractivity
71.1325
Polarizability
28.24099
Polar Surface Area
56.31
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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