Molecule

ID:115780

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c13-8-3-4-9(12-11-8)14-7-2-1-5-10-6-7/h3-4,7,10H,1-2,5-6H2,(H,11,13)
InChIKey
KFDQIWUHAUTPPM-UHFFFAOYSA-N
Canonic Smiles
O=c1ccc(n[nH]1)OC1CCCNC1
Isomeric Smiles
n1[nH]c(=O)ccc1OC1CNCCC1
Calculated Properties
JChem
Acid pKa
8.379478
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.2566354
LogD (pH = 7.4)
-1.8829399
Log P
-1.0035297
Molar Refractivity
51.8599
Polarizability
19.796152
Polar Surface Area
62.72
Rotatable Bonds
2
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
Molecule Details
References
Bioactivity
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