Molecule

ID:60701

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₃
Molecular Mass
170.1659
Exact Mass
170.06914219
Charge
0
InChI
InChI=1S/C7H10N2O3/c1-12-6(10)4-5-7(11)9-3-2-8-5/h4,8H,2-3H2,1H3,(H,9,11)/b5-4+
InChIKey
MHCZDUYCTPVXNE-SNAWJCMRSA-N
Canonic Smiles
COC(=O)/C=C\1/NCCNC1=O
Isomeric Smiles
C(=C\1/C(=O)NCCN1)/C(=O)OC
Calculated Properties
JChem
Acid pKa
13.801457
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1397418
LogD (pH = 7.4)
-1.1397369
Log P
-1.1397367
Molar Refractivity
42.5255
Polarizability
15.869281
Polar Surface Area
67.43
Rotatable Bonds
2
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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