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Chemical ID: 6877119
Chemical ID:
6877119
Name [?]:
2-phenoxyethyl 2-[7-(4-ethoxyphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCOc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(=O)OCCOc4ccccc4)C
InChi [?]:
InChI=1/C25H24N2O5S/c1-3-30-20-11-9-18(10-12-20)22-17(2)33-24-23(22)25(29)27(16-26-24)15-21(28)32-14-13-31-19-7-5-4-6-8-19/h4-12,16H,3,13-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,2,30,29,31,28,32,6,8,5,9,25,24,20,18,11,7,27,4,21,10,14,13,15,19,17,22,16,3,26,23,12/E:(5,6)(7,8)(9,10)(11,12)/rA:33nCCOCCCCCCCCSCCCONCNCCOOCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;s24;s25;s26;s27;d28;s29;d30;d27s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N2O5S |
All Atoms: | 57 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3396 |
Area: | 713.764 |
Solvation: | -6.5045 |
Coulombic: | -56.1152 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 464.535 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.67 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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