ChemDB: Chemical Search
Download
Chemical ID: 5164138
Chemical ID:
5164138
Name [?]:
None
SMILES [?]:
COc1cc2c(cc1OC)C3CNC(=O)C3C(C2)c4ccccc4
InChi [?]:
InChI=1/C20H21NO3/c1-23-17-9-13-8-15(12-6-4-3-5-7-12)19-16(11-21-20(19)22)14(13)10-18(17)24-2/h3-7,9-10,15-16,19H,8,11H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,22,21,23,20,24,18,4,7,12,19,5,6,17,11,3,8,16,14,13,15,2,9/E:(4,5)(6,7)/rA:24cCOCCCCCCOCCCNCOCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s11s14;s16;s5s17;s17;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.42265 |
Area: | 501.511 |
Solvation: | -6.11512 |
Coulombic: | -35.3325 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 323.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.3 |
LogP (Chemaxon): | 2.54 |
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 |
---|