ChemDB: Chemical Search
Download
Chemical ID: 6924284
Chemical ID:
6924284
Name [?]:
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-3,5-dinitro-benzamide
SMILES [?]:
CCc1nnc(s1)NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C12H11N5O5S/c1-3-10-14-15-12(23-10)13-11(18)8-4-7(16(19)20)5-9(6(8)2)17(21)22/h4-5H,3H2,1-2H3,(H,13,15,18)
InChi Info:
AuxInfo=1/1/N:1,17,2,12,14,16,13,11,15,3,9,6,8,4,5,21,18,10,22,23,19,20,7/E:(19,20)(21,22)/CRV:16.5,17.5/rA:23nCCCNNCSNCOCCCCCCCN+OO-N+OO-/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s15;d18;s18;s13;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N5O5S |
All Atoms: | 34 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.94524 |
Area: | 524.395 |
Solvation: | -15.0551 |
Coulombic: | -40.3603 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 337.312 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.52 |
LogP (Chemaxon): | 2.31 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|