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Chemical ID: 4156844
Chemical ID:
4156844
Name [?]:
3-methyl-N-(5-nitrothiazol-2-yl)-benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)Nc2ncc(s2)[N+](=O)[O-]
InChi [?]:
InChI=1/C11H9N3O3S/c1-7-3-2-4-8(5-7)10(15)13-11-12-6-9(18-11)14(16)17/h2-6H,1H3,(H,12,13,15)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,7,13,2,6,14,8,11,12,10,16,9,17,18,15/E:(16,17)/CRV:14.5/rA:18nCCCCCCCCONCNCCSN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;d11;s12;d13;s11s14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9N3O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.23866 |
Area: | 446.049 |
Solvation: | -7.91256 |
Coulombic: | -39.0874 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 263.274 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.77 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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