Molecule

ID:21228

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉BrClNO₅
Molecular Mass
420.68276
Exact Mass
419.01351239
Charge
0
InChI
InChI=1S/C16H19BrClNO5/c1-16(2,3)24-15(22)19-8-10(7-12(19)14(20)21)23-13-5-4-9(18)6-11(13)17/h4-6,10,12H,7-8H2,1-3H3,(H,20,21)/t10-,12-/m0/s1
InChIKey
DNLFSLRQSMZBAT-JQWIXIFHSA-N
Canonic Smiles
Clc1ccc(c(c1)Br)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(cc(cc1)Cl)Br
Calculated Properties
JChem
Acid pKa
3.126208
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3990115
LogD (pH = 7.4)
0.28775576
Log P
3.745303
Molar Refractivity
91.0648
Polarizability
36.03183
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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