Molecule

ID:48276

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₄
Molecular Mass
278.30372
Exact Mass
278.12665707
Charge
0
InChI
InChI=1S/C14H18N2O4/c1-2-11-5-3-4-8-15(11)12-7-6-10(14(17)18)9-13(12)16(19)20/h6-7,9,11H,2-5,8H2,1H3,(H,17,18)
InChIKey
VLHDREVUITYQLN-UHFFFAOYSA-N
Canonic Smiles
CCC1CCCCN1c1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])c(N2C(CC)CCCC2)ccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.339845
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.2807815
LogD (pH = 7.4)
0.53454655
Log P
3.4683204
Molar Refractivity
76.1523
Polarizability
27.870403
Polar Surface Area
86.36
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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