ChemDB: Chemical Search
Download
Chemical ID: 4495732
Chemical ID:
4495732
Name [?]:
4,9-diamino-N-(2-bromo-4-methyl-phenyl)-3-cyano-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
Cc1ccc(c(c1)Br)NC(=O)c2c(c3cc(c(nc3s2)N)C#N)N
InChi [?]:
InChI=1/C16H12BrN5OS/c1-7-2-3-11(10(17)4-7)21-15(23)13-12(19)9-5-8(6-18)14(20)22-16(9)24-13/h2-5H,19H2,1H3,(H2,20,22)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,15,22,2,16,14,6,5,13,12,17,10,19,8,23,24,21,9,18,11,20/rA:24nCCCCCCCBrNCOCCCCCCNCSNCNN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s17;s16;t22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12BrN5OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2982 |
Area: | 547.097 |
Solvation: | -2.37927 |
Coulombic: | -63.7703 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 402.27 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 5 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.22 |
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 |
---|