Molecule

ID:44263

General Information
Structure
Molecular Formula
C₁₆H₁₁Cl₂NO₅
Molecular Mass
368.16824
Exact Mass
367.00142782
Charge
0
InChI
InChI=1S/C16H11Cl2NO5/c17-12-4-1-11(7-13(12)18)9-24-15-5-2-10(3-6-16(20)21)8-14(15)19(22)23/h1-8H,9H2,(H,20,21)/b6-3+
InChIKey
LAMJOEWYKPPTAJ-ZZXKWVIFSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])OCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1(c(ccc(c1)COc1ccc(cc1[N+](=O)[O-])/C=C/C(=O)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.0219889
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.408467
LogD (pH = 7.4)
1.3790386
Log P
4.8509617
Molar Refractivity
91.07
Polarizability
34.069588
Polar Surface Area
92.35
Rotatable Bonds
6
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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