ChemDB: Chemical Search
Download
Chemical ID: 4994725
Chemical ID:
4994725
Name [?]:
1-[1-(3-methyl-2-thienyl)ethyl]-1,4-diazepane
SMILES [?]:
Cc1ccsc1C(C)N2CCCNCC2
InChi [?]:
InChI=1/C12H20N2S/c1-10-4-9-15-12(10)11(2)14-7-3-5-13-6-8-14/h4,9,11,13H,3,5-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,11,3,12,14,10,15,4,2,7,6,13,9,5/rA:15cCCCCSCCCNCCCNCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s7;s9;s10;s11;s12;s13;s9s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H20N2S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.27063 |
Area: | 392.348 |
Solvation: | -1.53807 |
Coulombic: | -14.7172 |
Bond Count [?]
All: | 16 |
Single: | 14 |
Double: | 2 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 224.367 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.27 |
LogP (Chemaxon): | 1.72 |
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 |
---|