Molecule

ID:60906

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₃
Molecular Mass
185.18054
Exact Mass
185.08004123
Charge
0
InChI
InChI=1S/C7H11N3O3/c1-13-5(11)2-4-3-9-7(8)10-6(4)12/h4H,2-3H2,1H3,(H3,8,9,10,12)
InChIKey
XEGWHEDDHDXCOG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC1CN=C(NC1=O)N
Isomeric Smiles
N1C(=O)C(CN=C1N)CC(=O)OC
Calculated Properties
JChem
Acid pKa
13.374553
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.6737175
LogD (pH = 7.4)
-1.4401572
Log P
-1.3301723
Molar Refractivity
43.5347
Polarizability
16.88303
Polar Surface Area
93.78
Rotatable Bonds
3
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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