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Chemical ID: 6877205
Chemical ID:
6877205
Name [?]:
2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(4-ethoxyphenyl)-acetamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C24H23N3O5S/c1-4-32-17-8-6-16(7-9-17)26-21(28)12-27-14-25-23-22(24(27)29)18(13-33-23)15-5-10-19(30-2)20(11-15)31-3/h5-11,13-14H,4,12H2,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,33,31,2,25,6,8,5,9,26,29,13,22,15,24,7,4,21,27,28,11,18,17,19,16,10,14,12,20,32,30,3,23/E:(6,7)(8,9)/rA:33nCCOCCCCCCNCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O5S |
All Atoms: | 56 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.93535 |
Area: | 689.535 |
Solvation: | -8.30302 |
Coulombic: | -62.7458 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 465.523 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.31 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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