ChemDB: Chemical Search
Download
Chemical ID: 7221378
Chemical ID:
7221378
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3nc(nn3cn2)COc4ccc5cc(ccc5c4)Br
InChi [?]:
InChI=1/C20H13BrN4O/c21-15-7-5-14-10-16(8-6-13(14)9-15)26-11-19-23-20-17-3-1-2-4-18(17)22-12-25(20)24-19/h1-10,12H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,23,18,22,17,20,25,14,12,19,24,21,16,5,4,9,7,26,13,8,10,11,15/rA:26nCCCCCCCNCNNCNCOCCCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s4d12;s9;s14;s15;s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13BrN4O |
All Atoms: | 39 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8592 |
Area: | 557.54 |
Solvation: | -3.07929 |
Coulombic: | -27.1897 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 405.248 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.98 |
LogP (Chemaxon): | 5.73 |
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 |
---|