ChemDB: Chemical Search
Download
Chemical ID: 4805421
Chemical ID:
4805421
Name [?]:
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-nitro-benzamide
SMILES [?]:
COc1ccc(cc1)Cc2nnc(s2)NC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H14N4O4S/c1-25-14-7-5-11(6-8-14)9-15-19-20-17(26-15)18-16(22)12-3-2-4-13(10-12)21(23)24/h2-8,10H,9H2,1H3,(H,18,20,22)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,5,7,4,8,9,23,6,18,22,3,10,16,13,15,11,12,24,17,25,26,2,14/E:(5,6)(7,8)(23,24)/CRV:21.5/rA:26nCOCCCCCCCCNNCSNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s10s13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.23511 |
Area: | 591.912 |
Solvation: | -10.5627 |
Coulombic: | -43.0474 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 370.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.72 |
LogP (Chemaxon): | 2.85 |
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 |
---|