Molecule

ID:5585

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃ClN₂O₄
Molecular Mass
354.82852
Exact Mass
354.13463491
Charge
0
InChI
InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKey
GBHYPZDGTWSQFR-AWEZNQCLSA-N
Canonic Smiles
O=Cc1c(cccc1Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)c1c(Cl)cccc1NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.962084
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.2017303
LogD (pH = 7.4)
4.2017193
Log P
4.2017303
Molar Refractivity
94.032
Polarizability
35.68139
Polar Surface Area
84.5
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.15
LOG S
-4.42
Solubility (Water)
1.34e-02 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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