ChemDB: Chemical Search
Download
Chemical ID: 7221571
Chemical ID:
7221571
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3nc(nn3cn2)c4cc(cs4)Br
InChi [?]:
InChI=1/C13H7BrN4S/c14-8-5-11(19-6-8)12-16-13-9-3-1-2-4-10(9)15-7-18(13)17-12/h1-7H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,17,12,16,5,4,14,9,7,19,13,8,10,11,18/rA:19nCCCCCCCNCNNCNCCCCSBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s4d12;s9;d14;s15;d16;s14s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H7BrN4S |
All Atoms: | 26 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.90471 |
Area: | 452.562 |
Solvation: | -1.40933 |
Coulombic: | -19.4241 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 331.192 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.76 |
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 |
---|