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Chemical ID: 5843252
Chemical ID:
5843252
Name [?]:
4-[[3-(3-chlorophenyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
c1cc(cc(c1)Cl)N2C(=O)C(=Cc3ccc(cc3)C(=O)O)SC2=O
InChi [?]:
InChI=1/C17H10ClNO4S/c18-12-2-1-3-13(9-12)19-15(20)14(24-17(19)23)8-10-4-6-11(7-5-10)16(21)22/h1-9H,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,6,2,14,18,15,17,12,4,13,16,5,3,11,9,19,23,7,8,10,20,21,24,22/E:(4,5)(6,7)(21,22)/rA:24nCCCCCCClNCOCCCCCCCCCOOSCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s11;s8s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10ClNO4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4291 |
Area: | 543.694 |
Solvation: | -3.16325 |
Coulombic: | -56.7167 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 359.784 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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