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Chemical ID: 7314615
Chemical ID:
7314615
Name [?]:
4-chloro-3-nitro-N-(2-thienylmethyl)benzamide
SMILES [?]:
c1cc(sc1)CNC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C12H9ClN2O3S/c13-10-4-3-8(6-11(10)15(17)18)12(16)14-7-9-2-1-5-19-9/h1-6H,7H2,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,2,11,12,5,15,6,10,3,13,14,8,19,7,16,9,17,18,4/E:(17,18)/CRV:15.5/rA:19nCCCSCCNCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9ClN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.04948 |
Area: | 480.489 |
Solvation: | -7.96275 |
Coulombic: | -32.9047 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 296.73 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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