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Chemical ID: 4158418
Chemical ID:
4158418
Name [?]:
isopropyl 2-[7-(4-ethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC(C)C
InChi [?]:
InChI=1/C19H20N2O3S/c1-4-13-5-7-14(8-6-13)15-10-25-18-17(15)19(23)21(11-20-18)9-16(22)24-12(2)3/h5-8,10-12H,4,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,4,8,5,7,19,10,17,23,3,6,9,20,13,12,14,18,16,21,15,22,11/E:(2,3)(5,6)(7,8)/rA:25nCCCCCCCCCCSCCCONCNCCOOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9667 |
Area: | 564.501 |
Solvation: | -3.14585 |
Coulombic: | -41.9714 |
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: | 3.53 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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