Molecule

ID:22035

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c1-9-3-2-6-14(8-9)11-5-4-10(13(16)17)7-12(11)15(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKey
IXKFKPMYUCTQPG-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)c1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])N1CCCC(C1)C
Calculated Properties
Provided by Enamine
CLogP
3.48
H Donor
1
Polar Surface Area
83.68
Rotatable Bonds
3
JChem
Log P
2.89
LogD (pH = 7.4)
-0.17
LogD (pH = 5.5)
1.54
Rotatable Bonds
3
H Donor
1
H Acceptors
5
Polar Surface Area
83.68
Molar Refractivity
70
Polarizability
27.06
Acid pKa
4.16
Lipinski's Rule of Five
true
LOG S
-3.61
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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