Molecule

ID:67521

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c1-3-5-4-6(9-8-5)7(10)11-2/h4H,3H2,1-2H3,(H,8,9)
InChIKey
BNHJTPCDNQDUPI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]nc(c1)CC
Isomeric Smiles
[nH]1nc(cc1C(=O)OC)CC
Calculated Properties
JChem
Acid pKa
8.981088
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0326213
LogD (pH = 7.4)
1.0218441
Log P
1.0328139
Molar Refractivity
40.8666
Polarizability
15.213825
Polar Surface Area
54.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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