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Chemical ID: 7186839
Chemical ID:
7186839
Name [?]:
3-[[2-(3,4-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoate
SMILES [?]:
CN1C(=O)CC(SC1=Nc2ccc(c(c2)Cl)Cl)C(=O)Nc3cccc(c3)C(=O)[O-]
InChi [?]:
InChI=1/C19H15Cl2N3O4S/c1-24-16(25)9-15(17(26)22-11-4-2-3-10(7-11)18(27)28)29-19(24)23-12-5-6-13(20)14(21)8-12/h2-8,15H,9H2,1H3,(H,22,26)(H,27,28)/p-1
InChi Info:
AuxInfo=1/1/N:1,23,24,22,11,12,26,15,5,25,21,10,13,14,6,3,18,27,8,17,16,20,9,2,4,19,28,29,7/E:(27,28)/rA:29cCNCOCCSCNCCCCCCClClCONCCCCCCCOO-/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s13;s6;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14Cl2N3O4S- |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -30.9439 |
Area: | 638.278 |
Solvation: | -46.9009 |
Coulombic: | -40.6739 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 451.304 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.24 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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