Molecule

ID:85489

General Information
Structure
MolImage
Molecular Formula
C₂₉H₂₃ClN₂O₄
Molecular Mass
498.95692
Exact Mass
498.13463491
Charge
0
InChI
InChI=1S/C29H23N2.ClHO4/c1-4-12-24(13-5-1)27-19-28(25-14-6-2-7-15-25)31(22-23-11-10-18-30-21-23)29(20-27)26-16-8-3-9-17-26;2-1(3,4)5/h1-21H,22H2;(H,2,3,4,5)/q+1;/p-1
InChIKey
JVSIMVLJJFXNMF-UHFFFAOYSA-M
Canonic Smiles
c1ccc(cc1)c1cc(cc([n+]1Cc1cccnc1)c1ccccc1)c1ccccc1.[O-][Cl](=O)(=O)=O
Isomeric Smiles
[n+]1(c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)Cc1cccnc1.[Cl](=O)(=O)(=O)[O-]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0478961
LogD (pH = 7.4)
2.0999675
Log P
2.1006842
Molar Refractivity
127.6758
Polarizability
53.48188
Polar Surface Area
16.77
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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