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Chemical ID: 6215990
Chemical ID:
6215990
Name [?]:
4-nitro-N-(6-nitrobenzothiazol-2-yl)-benzamide
SMILES [?]:
c1cc(ccc1C(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C14H8N4O5S/c19-13(8-1-3-9(4-2-8)17(20)21)16-14-15-11-6-5-10(18(22)23)7-12(11)24-14/h1-7H,(H,15,16,19)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,14,13,16,6,3,15,12,17,7,10,11,9,22,19,8,23,24,20,21,18/E:(1,2)(3,4)(20,21)(22,23)/CRV:17.5,18.5/rA:24nCCCCCCCONCNCCCCCCSN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s15;d19;s19;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8N4O5S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.599925 |
Area: | 539.486 |
Solvation: | -14.0871 |
Coulombic: | -47.8956 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 344.303 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.44 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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