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Chemical ID: 6909509
Chemical ID:
6909509
Name [?]:
ethyl 2-[7-(4-isopropoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(cc3)OC(C)C
InChi [?]:
InChI=1/C19H20N2O4S/c1-4-24-16(22)9-21-11-20-18-17(19(21)23)15(10-26-18)13-5-7-14(8-6-13)25-12(2)3/h5-8,10-12H,4,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,26,2,18,22,19,21,6,15,8,24,17,20,14,4,11,10,12,9,7,5,13,3,23,16/E:(2,3)(5,6)(7,8)/rA:26nCCOCOCNCNCCCOCCSCCCCCCOCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s14;s17;d18;s19;d20;d17s21;s20;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O4S |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3452 |
Area: | 582.634 |
Solvation: | -4.22068 |
Coulombic: | -48.57 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 372.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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