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Chemical ID: 4688654
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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