Chemical ID: 4688654

COC(=O)c1c2n(c(c1C(=O)OC)c3cccc(c3)Cl)CSC2
Chemical ID:
4688654
Name [?]:
dimethyl 6-(3-chlorophenyl)-3-thia-5-azabicyclo[3.3.0]octa-6,8-diene-7,8-dicarboxylate
SMILES [?]:
COC(=O)c1c2n(c(c1C(=O)OC)c3cccc(c3)Cl)CSC2
InChi [?]:
InChI=1/C16H14ClNO4S/c1-21-15(19)12-11-7-23-8-18(11)14(13(12)16(20)22-2)9-4-3-5-10(17)6-9/h3-6H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,16,15,17,19,23,21,14,18,6,5,9,8,3,10,20,7,4,11,2,12,22/rA:23nCOCOCCNCCCOOCCCCCCCClCSC/rB:s1;s2;d3;s3;d5;s6;s7;s5d8;s9;d10;s10;s12;s8;s14;d15;s16;d17;d14s18;s18;s7;s21;s6s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H14ClNO4S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.3364
Area:537.812
Solvation:-3.1089
Coulombic:-45.9329
Bond Count [?]
All:25
Single:18
Double:7
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:351.805
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.52
LogP (Chemaxon):2.61

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