Molecule

ID:18644

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c1-2-3-6-5(7(10)11)4-8-9-6/h4H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKey
TTYBHHWZZJPNFA-UHFFFAOYSA-N
Canonic Smiles
CCCc1n[nH]cc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(n[nH]c1)CCC
Calculated Properties
JChem
Acid pKa
3.2825778
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0607345
LogD (pH = 7.4)
-2.2328916
Log P
0.91683084
Molar Refractivity
40.821
Polarizability
14.97174
Polar Surface Area
65.98
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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