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Chemical ID: 3855643
Chemical ID:
3855643
Name [?]:
methyl 2-[9-ethyl-2-(2-methoxyphenyl)-5-oxo-8-thia-3,6-diazabicyclo[5.3.0]deca-2,9,11-trien-6-yl]acetate
SMILES [?]:
CCc1cc2c(s1)N(C(=O)CN=C2c3ccccc3OC)CC(=O)OC
InChi [?]:
InChI=1/C19H20N2O4S/c1-4-12-9-14-18(13-7-5-6-8-15(13)24-2)20-10-16(22)21(19(14)26-12)11-17(23)25-3/h5-9H,4,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,26,2,16,17,15,18,4,11,22,3,14,5,19,9,23,13,6,12,8,10,24,20,25,7/rA:26nCCCCCCSNCOCNCCCCCCCOCCCOOC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;s5d12;s13;s14;d15;s16;d17;d14s18;s19;s20;s8;s22;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.89569 |
Area: | 565.311 |
Solvation: | -5.2371 |
Coulombic: | -47.8275 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.37 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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