Molecule

ID:5118

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀ClN₃O₄S
Molecular Mass
457.9299
Exact Mass
457.08630482
Charge
0
InChI
InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1
InChIKey
UHCHLTQBLNUYRT-GFCCVEGCSA-N
Canonic Smiles
COc1cc2c(cc1OC)ncn2c1cc(c(s1)C(=O)N)O[C@@H](c1ccccc1Cl)C
Isomeric Smiles
COc1cc2ncn(c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C(=O)N)c2cc1OC
Calculated Properties
JChem
Acid pKa
14.13199
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.567119
LogD (pH = 7.4)
3.0865736
Log P
3.1024
Molar Refractivity
128.3161
Polarizability
46.625233
Polar Surface Area
88.6
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.02
LOG S
-4.64
Solubility (Water)
1.04e-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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