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Chemical ID: 5522927
Chemical ID:
5522927
Name [?]:
4-chloro-N-[2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylsulfanyl)acetyl]-benzamide
SMILES [?]:
c1cc(ccc1C(=O)NC(=O)CSc2ccc3c(c2)OCCO3)Cl
InChi [?]:
InChI=1/C17H14ClNO4S/c18-12-3-1-11(2-4-12)17(21)19-16(20)10-24-13-5-6-14-15(9-13)23-8-7-22-14/h1-6,9H,7-8,10H2,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,15,16,22,21,19,12,6,3,14,17,18,10,7,24,9,11,8,23,20,13/E:(1,2)(3,4)/rA:24nCCCCCCCONCOCSCCCCCCOCCOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClNO4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.76808 |
Area: | 568.088 |
Solvation: | -6.43412 |
Coulombic: | -44.8 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 363.816 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.08 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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