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Chemical ID: 7005392
Chemical ID:
7005392
Name [?]:
5-(2-chloro-4-nitro-phenyl)-N-thiazol-2-yl-furan-2-carboxamide
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])Cl)c2ccc(o2)C(=O)Nc3nccs3
InChi [?]:
InChI=1/C14H8ClN3O4S/c15-10-7-8(18(20)21)1-2-9(10)11-3-4-12(22-11)13(19)17-14-16-5-6-23-14/h1-7H,(H,16,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,12,13,21,22,5,6,3,4,11,14,16,19,10,20,18,7,17,8,9,15,23/E:(20,21)/CRV:18.5/rA:23nCCCCCCN+OO-ClCCCCOCONCNCCS/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s3;d11;s12;d13;s11s14;s14;d16;s16;s18;d19;s20;d21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8ClN3O4S |
All Atoms: | 31 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.95092 |
Area: | 538.891 |
Solvation: | -8.52134 |
Coulombic: | -45.9977 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.75 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.61 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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