ChemDB: Chemical Search
Download
Chemical ID: 5177759
Chemical ID:
5177759
Name [?]:
None
SMILES [?]:
Cc1c2ccccc2c(c3c1cc(c4c3cccc4)C#N)C
InChi [?]:
InChI=1/C21H15N/c1-13-16-7-3-4-8-17(16)14(2)21-19-10-6-5-9-18(19)15(12-22)11-20(13)21/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,5,6,18,17,4,7,19,16,12,20,2,9,13,3,8,14,15,11,10,21/rA:22nCCCCCCCCCCCCCCCCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;d2s10;s11;d12;s13;s10s14;d15;s16;d17;d14s18;s13;t20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15N |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1956 |
Area: | 460.815 |
Solvation: | -1.3248 |
Coulombic: | -7.13202 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 9 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 281.351 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.42 |
LogP (Chemaxon): | 5.8 |
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 |
---|