ChemDB: Chemical Search
Download
Chemical ID: 4815142
Chemical ID:
4815142
Name [?]:
None
SMILES [?]:
CCOc1ccccc1C2C(N3C=Cc4ccccc4C3C2(C#N)C#N)C(=O)C
InChi [?]:
InChI=1/C24H21N3O2/c1-3-29-20-11-7-6-10-19(20)21-22(16(2)28)27-13-12-17-8-4-5-9-18(17)23(27)24(21,14-25)15-26/h4-13,21-23H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,17,18,7,6,16,19,8,5,14,13,23,25,27,15,20,9,4,10,11,21,22,24,26,12,28,3/E:(14,15)(25,26)/rA:29cCCOCCCCCCCCNCCCCCCCCCCCNCNCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;s15;d16;s17;d18;d15s19;s12s20;s10s21;s22;t23;s22;t25;s11;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.87869 |
Area: | 561.526 |
Solvation: | -4.15946 |
Coulombic: | -28.8148 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.443 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.01 |
LogP (Chemaxon): | 4.48 |
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 |
---|