Molecule

ID:51561

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃O₃
Molecular Mass
271.70016
Exact Mass
271.072369
Charge
0
InChI
InChI=1S/C11H14ClN3O3/c1-11(2,3)18-10(16)15-9-7(6-14-17)8(12)4-5-13-9/h4-6,17H,1-3H3,(H,13,15,16)/b14-6+
InChIKey
JOGZHNYBXXWRCI-MKMNVTDBSA-N
Canonic Smiles
O/N=C/c1c(Cl)ccnc1NC(=O)OC(C)(C)C
Isomeric Smiles
c1cnc(c(c1Cl)/C=N/O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
7.974681
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.585318
LogD (pH = 7.4)
2.4849486
Log P
2.587019
Molar Refractivity
69.7173
Polarizability
25.772524
Polar Surface Area
83.81
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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