Molecule

ID:126053

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₁BrN₂O₂
Molecular Mass
555.50474
Exact Mass
554.15689024
Charge
0
InChI
InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
InChIKey
QUIJNHUBAXPXFS-XLJNKUFUSA-N
Canonic Smiles
COc1nc2ccc(cc2cc1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)Br
Isomeric Smiles
Brc1ccc2nc(OC)c(cc2c1)[C@@H](c1ccccc1)[C@](O)(c1c2ccccc2ccc1)CCN(C)C
Calculated Properties
JChem
Acid pKa
13.606679
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9780622
LogD (pH = 7.4)
5.610202
Log P
7.1326175
Molar Refractivity
154.0234
Polarizability
61.923874
Polar Surface Area
45.59
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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