ChemDB: Chemical Search
Download
Chemical ID: 6195004
Chemical ID:
6195004
Name [?]:
2-azepan-1-yl-2-(3,4-dimethoxyphenyl)-acetonitrile
SMILES [?]:
COc1ccc(cc1OC)C(C#N)N2CCCCCC2
InChi [?]:
InChI=1/C16H22N2O2/c1-19-15-8-7-13(11-16(15)20-2)14(12-17)18-9-5-3-4-6-10-18/h7-8,11,14H,3-6,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,18,16,19,5,4,15,20,7,12,6,11,3,8,13,14,2,9/E:(3,4)(5,6)(9,10)/rA:20cCOCCCCCCOCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;t12;s11;s14;s15;s16;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N2O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.68172 |
Area: | 471.014 |
Solvation: | -5.09363 |
Coulombic: | -23.4037 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 274.358 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.92 |
LogP (Chemaxon): | 2.62 |
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 |
---|