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Chemical ID: 7257100
Chemical ID:
7257100
Name [?]:
N-(2-acetylphenyl)-5-nitro-thiophene-2-carboxamide
SMILES [?]:
CC(=O)c1ccccc1NC(=O)c2ccc(s2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H10N2O4S/c1-8(16)9-4-2-3-5-10(9)14-13(17)11-6-7-12(20-11)15(18)19/h2-7H,1H3,(H,14,17)
InChi Info:
AuxInfo=1/1/N:1,6,7,5,8,14,15,2,4,9,13,16,11,10,18,3,12,19,20,17/E:(18,19)/CRV:15.5/rA:20nCCOCCCCCCNCOCCCCSN+OO-/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;d13;s14;d15;s13s16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.13257 |
Area: | 468.016 |
Solvation: | -8.56782 |
Coulombic: | -40.78 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 290.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.05 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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