ChemDB: Chemical Search
Download
Chemical ID: 5246512
Chemical ID:
5246512
Name [?]:
ethyl 1-methyl-4-phenyl-azepane-4-carboxylate
SMILES [?]:
CCOC(=O)C1(CCCN(CC1)C)c2ccccc2
InChi [?]:
InChI=1/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,17,16,18,8,15,19,7,12,9,11,14,4,6,10,5,3/E:(5,6)(8,9)/rA:19cCCOCOCCCCNCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;s6s11;s10;s6;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23NO2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.96464 |
Area: | 451.078 |
Solvation: | -2.31231 |
Coulombic: | -25.7697 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.359 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.99 |
LogP (Chemaxon): | 2.86 |
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 |
---|