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Chemical ID: 7505941
Chemical ID:
7505941
Name [?]:
2-methoxyethyl 2-[1-[(3-chlorobenzoyl)thiocarbamoyl]-3-oxo-piperazin-2-yl]acetate
SMILES [?]:
COCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C17H20ClN3O5S/c1-25-7-8-26-14(22)10-13-16(24)19-5-6-21(13)17(27)20-15(23)11-3-2-4-12(18)9-11/h2-4,9,13H,5-8,10H2,1H3,(H,19,24)(H,20,23,27)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,13,14,3,4,26,8,21,25,9,6,19,10,16,27,12,18,15,7,20,11,2,5,17/rA:27cCOCCOCOCCCONCCNCSNCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s10;s12;s13;s9s14;s15;d16;s16;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20ClN3O5S |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.92863 |
Area: | 614.137 |
Solvation: | -6.4248 |
Coulombic: | -74.8101 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.877 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.37 |
LogP (Chemaxon): | 0.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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