Molecule

ID:4551

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₂ClN₃O₂
Molecular Mass
407.89268
Exact Mass
407.14005464
Charge
0
InChI
InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1
InChIKey
MMGKIHLBFPJYJL-HNNXBMFYSA-N
Canonic Smiles
OCCCc1cc(Cl)cc(c1)c1noc2c1cc(nc2)N[C@H](c1ccccc1)C
Isomeric Smiles
c1ccccc1[C@@H](Nc1cc2c(c3cc(CCCO)cc(c3)Cl)noc2cn1)C
Calculated Properties
JChem
Acid pKa
15.9562435
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.944122
LogD (pH = 7.4)
4.950203
Log P
4.950281
Molar Refractivity
116.9504
Polarizability
46.25101
Polar Surface Area
71.18
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.34
LOG S
-4.27
Solubility (Water)
2.21e-02 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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