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Chemical ID: 7678988
Chemical ID:
7678988
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1C)OCC(=O)Nc2nc(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H22N2O4S/c1-13-5-7-16(9-14(13)2)27-11-20(24)23-21-22-17(12-28-21)15-6-8-18(25-3)19(10-15)26-4/h5-10,12H,11H2,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,8,28,26,3,20,4,21,6,24,10,17,2,7,19,5,16,22,23,11,14,15,13,12,27,25,9,18/rA:28nCCCCCCCCOCCONCNCCSCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O4S |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 7.86259 |
Area: | 633.916 |
Solvation: | -7.98532 |
Coulombic: | -47.3476 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.95 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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