Molecule

ID:3579

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃N₃O₄S
Molecular Mass
425.50072
Exact Mass
425.14092723
Charge
0
InChI
InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1
InChIKey
IZLRMTJLQCLMKF-CYBMUJFWSA-N
Canonic Smiles
COc1cc(ccc1OC)C(=O)N1CCCc2c1ccc(c2)C1=NNC(=O)S[C@@H]1C
Isomeric Smiles
S1C(=O)NN=C([C@H]1C)c1cc2c(cc1)N(CCC2)C(=O)c1cc(OC)c(OC)cc1
Calculated Properties
JChem
Acid pKa
11.361871
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.4118447
LogD (pH = 7.4)
3.411809
Log P
3.411851
Molar Refractivity
116.8719
Polarizability
44.45149
Polar Surface Area
80.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.61
LOG S
-4.33
Solubility (Water)
1.97e-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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