ChemDB: Chemical Search
Download
Chemical ID: 4694043
Chemical ID:
4694043
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1OC)OC)C2c3ccc4ccccc4c3OC(=C2C#N)N
InChi [?]:
InChI=1/C23H20N2O4/c1-26-18-10-14(11-19(27-2)22(18)28-3)20-16-9-8-13-6-4-5-7-15(13)21(16)29-23(25)17(20)12-24/h4-11,20H,25H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,19,20,18,21,16,15,4,6,27,17,5,22,14,26,3,7,13,23,8,25,28,29,2,11,9,24/E:(1,2)(10,11)(18,19)(26,27)/rA:29cCOCCCCCCOCOCCCCCCCCCCCCOCCCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s16;s17;d18;s19;d20;d17s21;d14s22;s23;s24;s13d25;s26;t27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.68181 |
Area: | 580.615 |
Solvation: | -6.83355 |
Coulombic: | -50.4526 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.416 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.9 |
LogP (Chemaxon): | 3.48 |
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 |
---|