ChemDB: Chemical Search
Download
Chemical ID: 7325985
Chemical ID:
7325985
Name [?]:
4-(azepan-1-ylmethyl)-7-hydroxy-8-methyl-chromen-2-one
SMILES [?]:
Cc1c(ccc2c1oc(=O)cc2CN3CCCCCC3)O
InChi [?]:
InChI=1/C17H21NO3/c1-12-15(19)7-6-14-13(10-16(20)21-17(12)14)11-18-8-4-2-3-5-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,16,19,5,4,15,20,11,13,2,12,6,3,9,7,14,21,10,8/E:(2,3)(4,5)(8,9)/rA:21nCCCCCCCOCOCCCNCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6d11;s12;s13;s14;s15;s16;s17;s18;s14s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21NO3 |
All Atoms: | 42 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63053 |
Area: | 465.388 |
Solvation: | -3.00416 |
Coulombic: | -39.9515 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 287.354 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.49 |
LogP (Chemaxon): | 3.17 |
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 |
---|