Molecule

ID:16500

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c1-2-3-5-4-6(7(10)11)9-8-5/h4H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKey
QYPSYPPSHXDFLV-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc([nH]n1)C(=O)O
Isomeric Smiles
c1(cc(n[nH]1)CCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5222015
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.86633646
LogD (pH = 7.4)
-2.2456353
Log P
0.97749317
Molar Refractivity
40.6985
Polarizability
14.97361
Polar Surface Area
65.98
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
No Data Available
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Molecule Details
References
Bioactivity
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