Molecule

ID:129606

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₁ClN₄O₅
Molecular Mass
587.06534
Exact Mass
586.19829779
Charge
0
InChI
InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)
InChIKey
DYLJVOXRWLXDIG-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1c1cc(nn1c1ccnc2c1ccc(c2)Cl)C(=O)NC1(C(=O)O)C2CC3CC1CC(C2)C3)OC
Isomeric Smiles
c1cc2c(cc1Cl)nccc2n1nc(cc1c1c(OC)cccc1OC)C(=O)NC1(C(=O)O)C2CC3CC(CC1C3)C2
Calculated Properties
JChem
Acid pKa
3.3965454
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
3.7246501
LogD (pH = 7.4)
2.4152284
Log P
3.845026
Molar Refractivity
156.2636
Polarizability
63.292477
Polar Surface Area
115.57
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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