Molecule

ID:76450

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₃
Molecular Mass
210.22976
Exact Mass
210.10044232
Charge
0
InChI
InChI=1S/C10H14N2O3/c1-2-3-6-15-8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3
InChIKey
BBELMWNCSCNWAO-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(c(c1)[N+](=O)[O-])N
Isomeric Smiles
O(c1ccc(c(c1)[N+](=O)[O-])N)CCCC
Calculated Properties
JChem
Acid pKa
17.07544
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9005263
LogD (pH = 7.4)
2.9005318
Log P
2.9005318
Molar Refractivity
58.4199
Polarizability
21.399555
Polar Surface Area
81.07
Rotatable Bonds
5
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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