Molecule

ID:4937

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClN₃O₃
Molecular Mass
305.71638
Exact Mass
305.05671894
Charge
0
InChI
InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
InChIKey
KEJORAMIZFOODM-PWSUYJOCSA-N
Canonic Smiles
N#Cc1ccc(c(c1Cl)C)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O
Isomeric Smiles
Clc1c(c(ccc1C#N)N1C(=O)N2[C@@H]([C@@H](CC2)O)C1=O)C
Calculated Properties
JChem
Acid pKa
12.265294
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0987084
LogD (pH = 7.4)
1.0987025
Log P
1.0987085
Molar Refractivity
74.7889
Polarizability
28.552452
Polar Surface Area
84.64
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.0
LOG S
-2.45
Solubility (Water)
1.09e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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