Molecule

ID:3395

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀ClN₃O₄
Molecular Mass
425.8649
Exact Mass
425.11423382
Charge
0
InChI
InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1
InChIKey
RONLONYAIBUEKT-IBGZPJMESA-N
Canonic Smiles
OC(=O)C1CN(C1)C(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccccc1
Isomeric Smiles
C(c1ccccc1)[C@@H](C(=O)N1CC(C(=O)O)C1)NC(=O)c1cc2c(ccc(Cl)c2)[nH]1
Calculated Properties
JChem
Acid pKa
3.84529
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.8511745
LogD (pH = 7.4)
-0.73136073
Log P
2.5096416
Molar Refractivity
111.4869
Polarizability
43.732716
Polar Surface Area
102.5
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.83
LOG S
-4.3
Solubility (Water)
2.15e-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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