Molecule

ID:47469

General Information
Structure
Molecular Formula
C₂₅H₃₀BrNO₅
Molecular Mass
504.4134
Exact Mass
503.13073507
Charge
0
InChI
InChI=1S/C25H30BrNO5/c1-24(2,3)32-23(30)27-15-18(14-20(27)22(28)29)31-21-12-11-17(13-19(21)26)25(4,5)16-9-7-6-8-10-16/h6-13,18,20H,14-15H2,1-5H3,(H,28,29)/t18-,20-/m0/s1
InChIKey
DDBIPUKLWXGZCV-ICSRJNTNSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1Br)C(c1ccccc1)(C)C)OC(C)(C)C
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1Br)C(c1ccccc1)(C)C
Calculated Properties
JChem
Acid pKa
3.0390365
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3932478
LogD (pH = 7.4)
2.3503478
Log P
5.8201184
Molar Refractivity
135.5153
Polarizability
48.9244
Polar Surface Area
76.07
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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