Molecule

ID:115407

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O
Molecular Mass
194.23366
Exact Mass
194.11676109
Charge
0
InChI
InChI=1S/C9H14N4O/c1-14-9-3-2-8(11-12-9)13-6-4-10-5-7-13/h2-3,10H,4-7H2,1H3
InChIKey
UHUQMOCHDLJAKS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(nn1)N1CCNCC1
Isomeric Smiles
n1c(N2CCNCC2)ccc(n1)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.568598
LogD (pH = 7.4)
-0.9891419
Log P
0.37916273
Molar Refractivity
56.0386
Polarizability
20.382113
Polar Surface Area
50.28
Rotatable Bonds
2
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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