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Chemical ID: 4225496
Chemical ID:
4225496
Name [?]:
2-[1-(4-chlorophenyl)-2,5-dioxo-pyrrolidin-3-yl]sulfanylbenzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)SC2CC(=O)N(C2=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C17H12ClNO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,20,22,19,23,12,21,18,5,4,11,13,16,7,24,15,14,17,8,9,10/E:(5,6)(7,8)(22,23)/rA:24cCCCCCCCOOSCCCONCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;s12;d13;s13;s11s15;d16;s15;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClNO4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.97188 |
Area: | 539.283 |
Solvation: | -4.51019 |
Coulombic: | -51.7063 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 361.8 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.98 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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