ChemDB: Chemical Search
Download
Chemical ID: 3968208
Chemical ID:
3968208
Name [?]:
7-(1-naphthyl)-9-tert-butyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-amine
SMILES [?]:
CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2)N
InChi [?]:
InChI=1/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,18,17,12,19,13,16,11,22,14,15,10,7,8,20,6,2,24,21,23,9,5/E:(1,2,3)/rA:24nCCCCNCCCNCCCCCCCCCCCNCNN/rB:s1;s2;s2;s2;s5;s6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s15;d16;s17;s14d18;d7;s20;d21;d6s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5563 |
Area: | 496.244 |
Solvation: | -1.84983 |
Coulombic: | -35.4228 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 317.388 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 4.72 |
LogP (Chemaxon): | 3.85 |
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 |
---|