Molecule

ID:16632

General Information
Structure
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-4-5-11-7(3)8(9(12)13)6(2)10-11/h4-5H2,1-3H3,(H,12,13)
InChIKey
CNDXZAQYWMOIFV-UHFFFAOYSA-N
Canonic Smiles
CCCn1nc(c(c1C)C(=O)O)C
Isomeric Smiles
c1(c(n(nc1C)CCC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9924269
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1690179
LogD (pH = 7.4)
-2.2021153
Log P
0.72657526
Molar Refractivity
61.2314
Polarizability
18.475739
Polar Surface Area
55.12
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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