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Chemical ID: 4852880
Chemical ID:
4852880
Name [?]:
4-[[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(cc2)OCC)C(=O)Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C22H23N3O5S/c1-3-25-19(26)13-18(20(27)23-15-7-5-14(6-8-15)21(28)29)31-22(25)24-16-9-11-17(12-10-16)30-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,23,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,19,2,18,25,27,24,28,12,16,13,15,6,26,23,11,14,7,4,20,29,9,22,10,3,5,21,30,31,17,8/E:(5,6)(7,8)(9,10)(11,12)(28,29)/rA:31cCCNCOCCSCNCCCCCCOCCCONCCCCCCCOO/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s7;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1638 |
Area: | 668.349 |
Solvation: | -5.54495 |
Coulombic: | -75.8161 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 441.501 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.24 |
LogP (Chemaxon): | 3.05 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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