Molecule

ID:5360

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2
InChIKey
XHRNQMMJGWBTBU-UHFFFAOYSA-N
Canonic Smiles
OCCCOc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C(O)CCOc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.898743
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1254165
LogD (pH = 7.4)
1.1254165
Log P
1.1254165
Molar Refractivity
51.0036
Polarizability
19.072762
Polar Surface Area
75.28
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.66
LOG S
-2.01
Solubility (Water)
1.93e+00 g/l
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
References
Bioactivity
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