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Chemical ID: 6877114
Chemical ID:
6877114
Name [?]:
butyl 2-[7-(4-ethoxyphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CCCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C22H26N2O4S/c1-5-7-12-28-22(26)14(3)24-13-23-20-19(21(24)25)18(15(4)29-20)16-8-10-17(11-9-16)27-6-2/h8-11,13-14H,5-7,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,9,20,2,28,3,22,26,23,25,4,11,8,18,21,24,17,14,13,15,6,12,10,16,7,27,5,19/E:(8,9)(10,11)/rA:29cCCCCOCOCCNCNCCCOCCSCCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s8;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;s17;s21;d22;s23;d24;d21s25;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N2O4S |
All Atoms: | 55 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.38 |
Area: | 653.251 |
Solvation: | -3.95128 |
Coulombic: | -49.8728 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 414.519 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.82 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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