Molecule

ID:21253

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂BrNO₅
Molecular Mass
436.29638
Exact Mass
435.06813481
Charge
0
InChI
InChI=1S/C20H22BrNO5/c1-20(2,3)27-19(25)22-11-16(10-17(22)18(23)24)26-15-7-5-12-8-14(21)6-4-13(12)9-15/h4-9,16-17H,10-11H2,1-3H3,(H,23,24)/t16-,17-/m0/s1
InChIKey
MAAOABLIRYOJQI-IRXDYDNUSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2)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)Oc1cc2c(cc(cc2)Br)cc1
Calculated Properties
JChem
Acid pKa
3.7676773
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.397316
LogD (pH = 7.4)
0.8538065
Log P
4.130735
Molar Refractivity
102.7102
Polarizability
41.383488
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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