ChemDB: Chemical Search
Download
Chemical ID: 6601375
Chemical ID:
6601375
Name [?]:
3-bromo-8-(4-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
COc1ccc(cc1)c2cn3cc(ccc3n2)Br
InChi [?]:
InChI=1/C14H11BrN2O/c1-18-12-5-2-10(3-6-12)13-9-17-8-11(15)4-7-14(17)16-13/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,14,4,8,15,12,10,6,13,3,9,16,18,17,11,2/E:(2,3)(5,6)/rA:18nCOCCCCCCCCNCCCCCNBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11BrN2O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.10494 |
Area: | 435.246 |
Solvation: | -2.7762 |
Coulombic: | -19.2974 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 303.154 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.96 |
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 |
---|