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Chemical ID: 7736094
Chemical ID:
7736094
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)S(=O)(=O)Nc2cc(cnc2)C(=O)Nc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H21N3O6S/c1-28-17-5-7-18(8-6-17)31(26,27)24-16-10-14(12-22-13-16)21(25)23-15-4-9-19(29-2)20(11-15)30-3/h4-13,24H,1-3H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,31,29,23,4,8,5,7,24,14,27,16,18,15,22,13,3,6,25,26,19,17,21,12,20,10,11,2,30,28,9/E:(5,6)(7,8)(26,27)/CRV:31.6/rA:31nCOCCCCCCSOONCCCCNCCONCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;d14;s15;d16;d13s17;s15;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O6S |
All Atoms: | 52 |
Heavy Atoms: | 31 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.3022 |
Area: | 659.712 |
Solvation: | -8.1906 |
Coulombic: | -57.1912 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.91 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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