Molecule
ID:23618
General Information
Molecular Formula
C₂₁H₂₁ClN₂O₄
Molecular Mass
400.85544
Exact Mass
400.11898484
Charge
0
InChI
InChI=1S/C21H21ClN2O4/c22-18-11-10-14(12-17(18)20(26)23-13-6-2-1-3-7-13)24-19(25)15-8-4-5-9-16(15)21(27)28/h4-5,8-13H,1-3,6-7H2,(H,23,26)(H,24,25)(H,27,28)
InChIKey
DCSHTGJDOLNDPF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(ccc1Cl)NC(=O)c1ccccc1C(=O)O)NC1CCCCC1
Isomeric Smiles
c1(C(=O)NC2CCCCC2)c(ccc(NC(=O)c2c(C(=O)O)cccc2)c1)Cl
Calculated Properties
JChem
Acid pKa
2.910439
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.656748
LogD (pH = 7.4)
0.7157788
Log P
4.200345
Molar Refractivity
108.6418
Polarizability
40.34599
Polar Surface Area
95.5
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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