Molecule

ID:17546

General Information
Structure
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-3-8-10-4-5-11(8)6-7(2)9(12)13/h4-5,7H,3,6H2,1-2H3,(H,12,13)
InChIKey
VSOYDRTXHAMVGH-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Cn1ccnc1CC
Isomeric Smiles
n1(c(ncc1)CC)CC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.3787932
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.1198153
LogD (pH = 7.4)
-0.52466863
Log P
-0.14960058
Molar Refractivity
48.3356
Polarizability
18.65346
Polar Surface Area
55.12
Rotatable Bonds
4
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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