Molecule

ID:115456

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₃
Molecular Mass
199.20712
Exact Mass
199.09569129
Charge
0
InChI
InChI=1S/C8H13N3O3/c1-2-14-8(13)6-5-10-11(3-4-12)7(6)9/h5,12H,2-4,9H2,1H3
InChIKey
PTHDVPPLPCACPF-UHFFFAOYSA-N
Canonic Smiles
OCCn1ncc(c1N)C(=O)OCC
Isomeric Smiles
c1(c(n(nc1)CCO)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.381668
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.018580155
LogD (pH = 7.4)
-0.018349117
Log P
-0.018346164
Molar Refractivity
61.9813
Polarizability
18.874659
Polar Surface Area
90.37
Rotatable Bonds
5
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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