ChemDB: Chemical Search
Download
Chemical ID: 6460808
Chemical ID:
6460808
Name [?]:
None
SMILES [?]:
COc1cc(ccc1OCCCC#N)c2cc(c3c4ccccc4ccc3n2)C(=O)O
InChi [?]:
InChI=1/C25H20N2O4/c1-30-23-14-17(9-11-22(23)31-13-5-4-12-26)21-15-19(25(28)29)24-18-7-3-2-6-16(18)8-10-20(24)27-21/h2-3,6-11,14-15H,4-5,13H2,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,22,21,12,11,23,20,25,6,26,7,13,10,4,16,24,5,19,17,27,15,8,3,18,29,14,28,30,31,2,9/E:(28,29)/rA:31nCOCCCCCCOCCCCNCCCCCCCCCCCCCNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;t13;s5;s15;d16;s17;s18;s19;d20;s21;d22;d19s23;s24;d25;d18s26;d15s27;s17;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.44185 |
Area: | 644.624 |
Solvation: | -6.67375 |
Coulombic: | -49.821 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.437 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.61 |
LogP (Chemaxon): | 4.54 |
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 |
---|