Molecule

ID:115770

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c13-8-1-2-9(12-11-8)14-7-3-5-10-6-4-7/h1-2,7,10H,3-6H2,(H,11,13)
InChIKey
VALQWQWFEPDNAD-UHFFFAOYSA-N
Canonic Smiles
O=c1ccc(n[nH]1)OC1CCNCC1
Isomeric Smiles
n1[nH]c(=O)ccc1OC1CCNCC1
Calculated Properties
JChem
Acid pKa
8.448949
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.7976472
LogD (pH = 7.4)
-2.6693637
Log P
-1.705912
Molar Refractivity
52.0807
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
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Molecule Details
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References
Bioactivity
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