Molecule
ID:78764
General Information
Molecular Formula
C₂₉H₂₅BrN₂O
Molecular Mass
497.4256
Exact Mass
496.11502543
Charge
0
InChI
InChI=1S/C29H25N2O.BrH/c32-29(25-14-12-24(13-15-25)23-6-2-1-3-7-23)21-31-18-16-22(17-19-31)10-11-26-20-30-28-9-5-4-8-27(26)28;/h1-9,12-20,30H,10-11,21H2;1H/q+1;/p-1
InChIKey
VDHTYOZIBBRNGA-UHFFFAOYSA-M
Canonic Smiles
O=C(c1ccc(cc1)c1ccccc1)C[n+]1ccc(cc1)CCc1c[nH]c2c1cccc2.[Br-]
Isomeric Smiles
[n+]1(ccc(cc1)CCc1c[nH]c2c1cccc2)CC(=O)c1ccc(cc1)c1ccccc1.[Br-]
Calculated Properties
JChem
Acid pKa
15.128143
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3267775
LogD (pH = 7.4)
2.3267775
Log P
2.3267775
Molar Refractivity
130.5191
Polarizability
52.488327
Polar Surface Area
36.74
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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