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Chemical ID: 7286423
Chemical ID:
7286423
Name [?]:
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylsulfanyl)acetamide
SMILES [?]:
CC(c1ccc(cc1Cl)Cl)NC(=O)CSc2ccc3c(c2)OCCO3
InChi [?]:
InChI=1/C18H17Cl2NO3S/c1-11(14-4-2-12(19)8-15(14)20)21-18(22)10-25-13-3-5-16-17(9-13)24-7-6-23-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,17,4,18,24,23,7,21,14,2,6,16,3,8,19,20,12,10,9,11,13,25,22,15/rA:25cCCCCCCCCClClNCOCSCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s2;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17Cl2NO3S |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5848 |
Area: | 602.887 |
Solvation: | -4.48736 |
Coulombic: | -38.6127 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.304 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.77 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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