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Chemical ID: 4297614
Chemical ID:
4297614
Name [?]:
3-chloro-N-(3-nitrophenyl)-benzothiophene-2-carboxamide
SMILES [?]:
c1ccc2c(c1)c(c(s2)C(=O)Nc3cccc(c3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C15H9ClN2O3S/c16-13-11-6-1-2-7-12(11)22-14(13)15(19)17-9-4-3-5-10(8-9)18(20)21/h1-8H,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,15,14,16,6,3,18,13,17,5,4,7,8,10,22,12,19,11,20,21,9/E:(20,21)/CRV:18.5/rA:22nCCCCCCCCSCONCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9ClN2O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.24403 |
Area: | 505.241 |
Solvation: | -7.38699 |
Coulombic: | -34.6853 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 332.762 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.67 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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