ChemDB: Chemical Search
Download
Chemical ID: 6646828
Chemical ID:
6646828
Name [?]:
[4-bromo-2-(thiocarbamoylaminoiminomethyl)phenyl] 3-phenylprop-2-enoate
SMILES [?]:
c1ccc(cc1)C=CC(=O)Oc2ccc(cc2C=NNC(=S)N)Br
InChi [?]:
InChI=1/C17H14BrN3O2S/c18-14-7-8-15(13(10-14)11-20-21-17(19)24)23-16(22)9-6-12-4-2-1-3-5-12/h1-11H,(H3,19,21,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,14,13,8,16,18,4,17,15,12,9,21,24,23,19,20,10,11,22/E:(2,3)(4,5)/rA:24nCCCCCCCCCOOCCCCCCCNNCSNBr/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;w18;s19;s20;d21;s21;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14BrN3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1554 |
Area: | 553.881 |
Solvation: | -2.69161 |
Coulombic: | -48.1289 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.282 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.91 |
LogP (Chemaxon): | 4.59 |
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 |
---|