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Chemical ID: 5551980
Chemical ID:
5551980
Name [?]:
4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(c(c2)Cl)Cl)C(=O)Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C20H17Cl2N3O4S/c1-2-25-17(26)10-16(18(27)23-12-5-3-11(4-6-12)19(28)29)30-20(25)24-13-7-8-14(21)15(22)9-13/h3-9,16H,2,10H2,1H3,(H,23,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,24,26,23,27,12,13,16,6,25,22,11,14,15,7,4,19,28,9,18,17,21,10,3,5,20,29,30,8/E:(3,4)(5,6)(28,29)/rA:30cCCNCOCCSCNCCCCCCClClCONCCCCCCCOO/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s14;s7;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl2N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.206 |
Area: | 665.835 |
Solvation: | -4.43986 |
Coulombic: | -69.2469 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 466.338 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.14 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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