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Chemical ID: 6852110
Chemical ID:
6852110
Name [?]:
N-(4-cyano-1-thioxo-5,6,7,8-tetrahydroisothiochromen-3-yl)-6-methoxy-2-oxo-chromene-3-carboxamide
SMILES [?]:
COc1ccc2c(c1)cc(c(=O)o2)C(=O)Nc3c(c4c(c(=S)s3)CCCC4)C#N
InChi [?]:
InChI=1/C21H16N2O4S2/c1-26-12-6-7-17-11(8-12)9-15(20(25)27-17)18(24)23-19-16(10-22)13-4-2-3-5-14(13)21(28)29-19/h6-9H,2-5H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,4,5,8,9,28,7,3,19,20,10,18,6,14,17,11,21,29,16,15,12,2,13,22,23/rA:29nCOCCCCCCCCCOOCONCCCCCSSCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s6s11;s10;d14;s14;s16;d17;s18;d19;s20;d21;s17s21;s20;s24;s25;s19s26;s18;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N2O4S2 |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97322 |
Area: | 612.546 |
Solvation: | -5.34043 |
Coulombic: | -49.197 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 424.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.7 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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