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Chemical ID: 6877124
Chemical ID:
6877124
Name [?]:
ethyl 2-[7-(4-ethoxyphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]butanoate
SMILES [?]:
CCC(C(=O)OCC)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C21H24N2O4S/c1-5-16(21(25)27-7-3)23-12-22-19-18(20(23)24)17(13(4)28-19)14-8-10-15(11-9-14)26-6-2/h8-12,16H,5-7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,8,19,2,27,7,21,25,22,24,10,17,20,23,3,16,13,12,14,4,11,9,15,5,26,6,18/E:(8,9)(10,11)/rA:28cCCCCOOCCNCNCCCOCCSCCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;s7;s3;s9;d10;s11;d12;s9s13;d14;s13;d16;s12s17;s17;s16;s20;d21;s22;d23;d20s24;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O4S |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5484 |
Area: | 621.273 |
Solvation: | -3.98338 |
Coulombic: | -49.5484 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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