Chemical ID: 5522927

c1cc(ccc1C(=O)NC(=O)CSc2ccc3c(c2)OCCO3)Cl
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

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