ChemDB: Chemical Search
Download
Chemical ID: 7155718
Chemical ID:
7155718
Name [?]:
4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-thiophene-2-carboxamide
SMILES [?]:
CCn1cc(cn1)CN(C)C(=O)c2cc(c(s2)Br)Br
InChi [?]:
InChI=1/C12H13Br2N3OS/c1-3-17-7-8(5-15-17)6-16(2)12(18)10-4-9(13)11(14)19-10/h4-5,7H,3,6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,2,14,6,8,4,5,15,13,16,11,19,18,7,9,3,12,17/rA:19nCCNCCCNCNCCOCCCCSBrBr/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;s9;s9;d11;s11;d13;s14;d15;s13s16;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13Br2N3OS |
All Atoms: | 32 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.30544 |
Area: | 482.277 |
Solvation: | -2.75147 |
Coulombic: | -20.8397 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.125 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.36 |
LogP (Chemaxon): | 2.51 |
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 |
---|