Molecule

ID:39046

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀ClNO₄
Molecular Mass
421.8729
Exact Mass
421.10808581
Charge
0
InChI
InChI=1S/C24H20ClNO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
InChIKey
UOZAKKJRIKXQPY-JOCHJYFZSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1cccc(c1)Cl)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(cc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl
Calculated Properties
JChem
Acid pKa
3.7903476
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5941694
LogD (pH = 7.4)
2.0388992
Log P
5.305688
Molar Refractivity
114.0009
Polarizability
45.448853
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation