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Chemical ID: 6839921
Chemical ID:
6839921
Name [?]:
ethyl 9-methyl-2-oxo-3-[2-oxo-2-(p-tolyl)ethyl]-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)c3ccc(cc3)C)C
InChi [?]:
InChI=1/C19H18N2O4S/c1-4-25-19(24)16-12(3)15-17(26-16)20-10-21(18(15)23)9-14(22)13-7-5-11(2)6-8-13/h5-8,10H,4,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,26,2,21,23,20,24,16,12,22,7,19,17,8,6,9,14,4,11,13,18,15,5,3,10/E:(5,6)(7,8)/rA:26nCCOCOCCCCSNCNCOCCOCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O4S |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5922 |
Area: | 584.673 |
Solvation: | -4.02459 |
Coulombic: | -49.6736 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.04 |
LogP (Chemaxon): | 2.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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