Molecule

ID:50766

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O₃
Molecular Mass
214.60578
Exact Mass
214.01451977
Charge
0
InChI
InChI=1S/C8H7ClN2O3/c9-5-3-6-8(14-2-1-10-6)4-7(5)11(12)13/h3-4,10H,1-2H2
InChIKey
PHOQKCIJSNYPRZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2OCCNc2cc1Cl
Isomeric Smiles
c1([N+](=O)[O-])cc2c(cc1Cl)NCCO2
Calculated Properties
JChem
Acid pKa
13.664461
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6608553
LogD (pH = 7.4)
1.6608566
Log P
1.6608566
Molar Refractivity
52.8755
Polarizability
19.012964
Polar Surface Area
67.08
Rotatable Bonds
1
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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