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Chemical ID: 4157351
Chemical ID:
4157351
Name [?]:
isobutyl 2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OCC(C)C
InChi [?]:
InChI=1/C19H20N2O3S/c1-12(2)9-24-16(22)8-21-11-20-18-17(19(21)23)15(10-25-18)14-6-4-13(3)5-7-14/h4-7,10-12H,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:24,25,1,3,7,4,6,18,22,9,16,23,2,5,8,19,12,11,13,17,15,20,14,21,10/E:(1,2)(4,5)(6,7)/rA:25nCCCCCCCCCSCCCONCNCCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.95 |
Area: | 565.448 |
Solvation: | -3.18622 |
Coulombic: | -42.1662 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.26 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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