Molecule

ID:30699

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₃
Molecular Mass
170.1659
Exact Mass
170.06914219
Charge
0
InChI
InChI=1S/C7H10N2O3/c1-4-5(2-3-6(10)11)7(12)9-8-4/h5H,2-3H2,1H3,(H,9,12)(H,10,11)
InChIKey
QXCDEFDXIXQKDJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC1C(=NNC1=O)C
Isomeric Smiles
N1=C(C(C(=O)N1)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.173665
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5869699
LogD (pH = 7.4)
-3.2944558
Log P
-0.24305205
Molar Refractivity
40.2601
Polarizability
15.481996
Polar Surface Area
78.76
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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