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Chemical ID: 7495486
Chemical ID:
7495486
Name [?]:
methyl 2-[1-[(4-ethoxybenzoyl)thiocarbamoyl]-3-oxo-piperazin-2-yl]acetate
SMILES [?]:
CCOc1ccc(cc1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC
InChi [?]:
InChI=1/C17H21N3O5S/c1-3-25-12-6-4-11(5-7-12)15(22)19-17(26)20-9-8-18-16(23)13(20)10-14(21)24-2/h4-7,13H,3,8-10H2,1-2H3,(H,18,23)(H,19,22,26)
InChi Info:
AuxInfo=1/1/N:1,26,2,6,8,5,9,17,16,22,7,4,21,23,10,19,13,18,12,15,24,11,20,25,3,14/E:(4,5)(6,7)/rA:26cCCOCCCCCCCONCSNCCNCOCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;d13;s13;s15;s16;s17;s18;d19;s15s19;s21;s22;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N3O5S |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.72473 |
Area: | 571.273 |
Solvation: | -5.55711 |
Coulombic: | -74.129 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 379.432 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.28 |
LogP (Chemaxon): | 0.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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