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Chemical ID: 7507454
Chemical ID:
7507454
Name [?]:
2-ethoxyethyl 2-[1-[(3-chlorobenzoyl)thiocarbamoyl]-3-oxo-piperazin-2-yl]acetate
SMILES [?]:
CCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C18H22ClN3O5S/c1-2-26-8-9-27-15(23)11-14-17(25)20-6-7-22(14)18(28)21-16(24)12-4-3-5-13(19)10-12/h3-5,10,14H,2,6-9,11H2,1H3,(H,20,25)(H,21,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,14,15,4,5,27,9,22,26,10,7,20,11,17,28,13,19,16,8,21,12,3,6,18/rA:28cCCOCCOCOCCCONCCNCSNCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s10s15;s16;d17;s17;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22ClN3O5S |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.64658 |
Area: | 639.818 |
Solvation: | -6.34887 |
Coulombic: | -75.0057 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 427.903 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.79 |
LogP (Chemaxon): | 1.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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