Molecule

ID:22027

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₄
Molecular Mass
250.25056
Exact Mass
250.09535694
Charge
0
InChI
InChI=1S/C12H14N2O4/c15-12(16)9-4-5-10(11(8-9)14(17)18)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey
YVODCTHEVCBRCV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N1CCCCC1)C(=O)O
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])N1CCCCC1
Calculated Properties
Provided by Enamine
CLogP
2.96
H Donor
1
Polar Surface Area
83.68
Rotatable Bonds
3
JChem
Log P
2.53
LogD (pH = 7.4)
-0.53
LogD (pH = 5.5)
1.17
Rotatable Bonds
3
H Donor
1
H Acceptors
5
Polar Surface Area
83.68
Molar Refractivity
66
Polarizability
24.78
Acid pKa
4.16
Lipinski's Rule of Five
true
LOG S
-3.15
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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