Molecule

ID:47441

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃BrClNO₅
Molecular Mass
448.73592
Exact Mass
447.04481252
Charge
0
InChI
InChI=1S/C18H23BrClNO5/c1-9-6-13(14(19)10(2)15(9)20)25-11-7-12(16(22)23)21(8-11)17(24)26-18(3,4)5/h6,11-12H,7-8H2,1-5H3,(H,22,23)/t11-,12-/m0/s1
InChIKey
KJOYVFBUHXAXBU-RYUDHWBXSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cc(C)c(c(c1Br)C)Cl)OC(C)(C)C
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1cc(c(c(c1Br)C)Cl)C
Calculated Properties
JChem
Acid pKa
3.324246
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.612324
LogD (pH = 7.4)
1.351294
Log P
4.7721457
Molar Refractivity
101.1472
Polarizability
39.51259
Polar Surface Area
76.07
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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