ChemDB: Chemical Search
Download
Chemical ID: 6187476
Chemical ID:
6187476
Name [?]:
2-benzyl-5-propoxy-3,4-dihydroisoquinolin-1-one
SMILES [?]:
CCCOc1cccc2c1CCN(C2=O)Cc3ccccc3
InChi [?]:
InChI=1/C19H21NO2/c1-2-13-22-18-10-6-9-17-16(18)11-12-20(19(17)21)14-15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,19,21,7,18,22,8,6,11,12,3,16,17,10,9,5,14,13,15,4/E:(4,5)(7,8)/rA:22nCCCOCCCCCCCCNCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s9s13;d14;s13;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21NO2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.85565 |
Area: | 503.216 |
Solvation: | -2.72476 |
Coulombic: | -27.4615 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 295.376 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.82 |
LogP (Chemaxon): | 3.51 |
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 |
---|