Molecule

ID:72607

General Information
Structure
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Molecular Formula
C₂₁H₂₀ClNO₅
Molecular Mass
401.8402
Exact Mass
401.10300043
Charge
0
InChI
InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/m1./s1
InChIKey
GMDCDXMAFMEDAG-CHHFXETESA-N
Canonic Smiles
Clc1ccc2c(c1)[C@H]1CN(C[C@@H]1c1c(O2)cccc1)C.OC(=O)/C=C\C(=O)O
Isomeric Smiles
c12c([C@@H]3[C@@H](c4c(O1)ccc(c4)Cl)CN(C3)C)cccc2.C(=O)(O)/C=C\C(=O)O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9322492
LogD (pH = 7.4)
3.4735167
Log P
3.7246065
Molar Refractivity
81.6499
Polarizability
31.63231
Polar Surface Area
12.47
Rotatable Bonds
2
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
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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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