Molecule
ID:122720
General Information
Molecular Formula
C₉H₁₃N₃O₃
Molecular Mass
211.21782
Exact Mass
211.09569129
Charge
0
InChI
InChI=1S/C9H13N3O3/c10-7-4-8(13)11-9(14)12(7)5-6-2-1-3-15-6/h4,6H,1-3,5,10H2,(H,11,13,14)
InChIKey
PTBZHWDRUYMVEA-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(N)n(c(=O)[nH]1)CC1CCCO1
Isomeric Smiles
n1(c(=O)[nH]c(=O)cc1N)CC1OCCC1
Calculated Properties
JChem
Acid pKa
9.664537
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.71595806
LogD (pH = 7.4)
-0.7165753
Log P
-0.71422523
Molar Refractivity
62.0567
Polarizability
19.969048
Polar Surface Area
84.66
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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