Molecule

ID:43341

General Information
Structure
Molecular Formula
C₁₈H₂₄ClNO₄
Molecular Mass
353.84046
Exact Mass
353.13938593
Charge
0
InChI
InChI=1S/C18H24ClNO4/c1-17(2,3)24-16(23)20-10-4-9-18(12-20,15(21)22)11-13-5-7-14(19)8-6-13/h5-8H,4,9-12H2,1-3H3,(H,21,22)
InChIKey
NFBWLXLJPIEKQE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
C1(C(=O)O)(CN(C(=O)OC(C)(C)C)CCC1)Cc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
4.3621
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8911073
LogD (pH = 7.4)
1.1408387
Log P
4.0577645
Molar Refractivity
91.9182
Polarizability
36.021004
Polar Surface Area
66.84
Rotatable Bonds
5
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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