Molecule

ID:31320

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c1-2-4-9-5-3-6(8-9)7(10)11/h3,5H,2,4H2,1H3,(H,10,11)
InChIKey
PAOWDTSRDBLTFW-UHFFFAOYSA-N
Canonic Smiles
CCCn1ccc(n1)C(=O)O
Isomeric Smiles
c1(nn(cc1)CCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1719813
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.98066056
LogD (pH = 7.4)
-2.126543
Log P
1.3238695
Molar Refractivity
51.1182
Polarizability
14.976618
Polar Surface Area
55.12
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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