ChemDB: Chemical Search
Download
Chemical ID: 4579776
Chemical ID:
4579776
Name [?]:
None
SMILES [?]:
CC(c1ccccc1)N2Cc3c(ccc4c3oc(=O)c5c4cccc5)OC2
InChi [?]:
InChI=1/C23H19NO3/c1-15(16-7-3-2-4-8-16)24-13-20-21(26-14-24)12-11-18-17-9-5-6-10-19(17)23(25)27-22(18)20/h2-12,15H,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,23,24,4,8,22,25,14,13,10,27,2,3,21,15,20,11,12,16,18,9,19,26,17/E:(3,4)(7,8)/rA:27cCCCCCCCCNCCCCCCCOCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s18;s15s20;d21;s22;d23;d20s24;s12;s9s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19NO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2366 |
Area: | 543.032 |
Solvation: | -3.33923 |
Coulombic: | -35.0247 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 357.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.27 |
LogP (Chemaxon): | 5.13 |
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 |
---|