Molecule

ID:79565

General Information
Structure
Molecular Formula
C₁₃H₁₈N₂O₄
Molecular Mass
266.29302
Exact Mass
266.12665707
Charge
0
InChI
InChI=1S/C13H18N2O4/c1-4-6-9-12(14-5-2)11(15(18)19)7-10(8(3)16)13(9)17/h7,14,17H,4-6H2,1-3H3
InChIKey
NISBULGMQSAHKO-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(O)c(cc(c1NCC)[N+](=O)[O-])C(=O)C
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1)C(=O)C)O)CCC)NCC)[O-]
Calculated Properties
JChem
Acid pKa
8.158956
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.6985137
LogD (pH = 7.4)
3.6303551
Log P
3.699457
Molar Refractivity
74.952
Polarizability
26.849894
Polar Surface Area
95.15
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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