Molecule

ID:5603

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₉ClN₄O₂
Molecular Mass
452.97636
Exact Mass
452.19790387
Charge
0
InChI
InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)
InChIKey
BDLMBQRBNPDCSS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C
Isomeric Smiles
c1cc2c(cc1)cc(n2CC(=O)Nc1ccc(cc1)Cl)C(=O)NC1CCN(CC1)C(C)C
Calculated Properties
JChem
Acid pKa
13.290608
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.33896562
LogD (pH = 7.4)
1.8585482
Log P
3.6065204
Molar Refractivity
129.679
Polarizability
50.2332
Polar Surface Area
66.37
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.49
LOG S
-4.81
Solubility (Water)
6.97e-03 g/l
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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