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Chemical ID: 6216372
Chemical ID:
6216372
Name [?]:
2-nitro-N-[4-(3-nitrophenyl)thiazol-2-yl]-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C16H10N4O5S/c21-15(12-6-1-2-7-14(12)20(24)25)18-16-17-13(9-26-16)10-4-3-5-11(8-10)19(22)23/h1-9H,(H,17,18,21)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,6,3,20,13,15,19,5,12,4,7,10,11,9,21,24,8,22,23,25,26,14/E:(22,23)(24,25)/CRV:19.5,20.5/rA:26nCCCCCCCONCNCCSCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s19;d21;s21;s4;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10N4O5S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.560852 |
Area: | 562.236 |
Solvation: | -14.6168 |
Coulombic: | -47.9723 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 370.341 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.37 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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