ChemDB: Chemical Search
Download
Chemical ID: 4399703
Chemical ID:
4399703
Name [?]:
cyclohexyl-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILES [?]:
c1ccc2c(c1)CCN(C2)C(=O)C3CCCCC3
InChi [?]:
InChI=1/C16H21NO/c18-16(14-7-2-1-3-8-14)17-11-10-13-6-4-5-9-15(13)12-17/h4-6,9,14H,1-3,7-8,10-12H2
InChi Info:
AuxInfo=1/0/N:16,15,17,1,2,6,14,18,3,7,8,10,5,13,4,11,9,12/E:(2,3)(7,8)/rA:18nCCCCCCCCNCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;s11;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21NO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72781 |
Area: | 423.633 |
Solvation: | -1.863 |
Coulombic: | -17.9725 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 243.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.09 |
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 |
---|