Molecule

ID:65531

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O₃
Molecular Mass
214.60578
Exact Mass
214.01451977
Charge
0
InChI
InChI=1S/C8H7ClN2O3/c9-6-4-10-8-7(5(6)3-11-12)13-1-2-14-8/h3-4,12H,1-2H2/b11-3+
InChIKey
DBEQZOHXEMMHOA-QDEBKDIKSA-N
Canonic Smiles
O/N=C/c1c(Cl)cnc2c1OCCO2
Isomeric Smiles
c1(cnc2c(c1/C=N/O)OCCO2)Cl
Calculated Properties
JChem
Acid pKa
7.472713
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1846027
LogD (pH = 7.4)
0.9245359
Log P
1.1891903
Molar Refractivity
50.3825
Polarizability
19.042261
Polar Surface Area
63.94
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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