Molecule

ID:31279

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃O₃
Molecular Mass
271.70016
Exact Mass
271.072369
Charge
0
InChI
InChI=1S/C11H13N3O3.ClH/c1-5-8(6(2)13-12-5)4-9-7(3)17-14-10(9)11(15)16;/h4H2,1-3H3,(H,12,13)(H,15,16);1H
InChIKey
GEADKNCILUJRNH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc(c1Cc1c(C)n[nH]c1C)C.Cl
Isomeric Smiles
c1(c(Cc2c([nH]nc2C)C)c(on1)C)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.8706744
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.50225943
LogD (pH = 7.4)
-2.0010247
Log P
0.7291952
Molar Refractivity
62.6997
Polarizability
22.220196
Polar Surface Area
92.01
Rotatable Bonds
3
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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