ChemDB: Chemical Search
Download
Chemical ID: 4529603
Chemical ID:
4529603
Name [?]:
4-amino-2,8-dimethyl-9-(o-tolylmethylene)-5-azabicyclo[4.3.0]nona-2,4,7,10-tetraene-3,7-dicarbonitrile
SMILES [?]:
Cc1ccccc1C=C2c3c(c(c(nc3C(=C2C)C#N)N)C#N)C
InChi [?]:
InChI=1/C20H16N4/c1-11-6-4-5-7-14(11)8-15-12(2)16(9-21)19-18(15)13(3)17(10-22)20(23)24-19/h4-8H,1-3H3,(H2,23,24)
InChi Info:
AuxInfo=1/1/N:1,18,24,4,5,3,6,8,19,22,2,17,11,7,9,16,12,10,15,13,20,23,21,14/rA:24nCCCCCCCCCCCCCNCCCCCNNCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s15;s9d16;s17;s16;t19;s13;s12;t22;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6726 |
Area: | 506.093 |
Solvation: | -1.9797 |
Coulombic: | -30.4038 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 312.368 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.32 |
LogP (Chemaxon): | 3.75 |
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 |
---|