Molecule

ID:13078

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₃
Molecular Mass
170.1659
Exact Mass
170.06914219
Charge
0
InChI
InChI=1S/C7H10N2O3/c10-6-3-1-5(8-9-6)2-4-7(11)12/h1-4H2,(H,9,10)(H,11,12)
InChIKey
BDGYTUXXYSPFCF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC1=NNC(=O)CC1
Isomeric Smiles
C1C(=O)NN=C(C1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.1692224
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.945816
LogD (pH = 7.4)
-3.6519587
Log P
-0.59743685
Molar Refractivity
40.2607
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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