Molecule

ID:5134

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClN₂O₅
Molecular Mass
322.70054
Exact Mass
322.03564914
Charge
0
InChI
InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1
InChIKey
MOZUMFSUQQHSCO-MRVPVSSYSA-N
Canonic Smiles
Clc1ccc(cc1)[C@H](c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)([O-])c1cc([N+](=O)[O-])cc(c1O)[C@@H](c1ccc(cc1)Cl)C
Calculated Properties
JChem
Acid pKa
4.3948283
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.4535313
LogD (pH = 7.4)
2.625942
Log P
4.5325065
Molar Refractivity
81.7789
Polarizability
29.855783
Polar Surface Area
111.87
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.35
LOG S
-5.06
Solubility (Water)
2.80e-03 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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