ChemDB: Chemical Search
Download
Chemical ID: 6887510
Chemical ID:
6887510
Name [?]:
butyl 2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)acetate
SMILES [?]:
CCCCOC(=O)Cn1cnc2c(c1=O)c(c(s2)C)C
InChi [?]:
InChI=1/C14H18N2O3S/c1-4-5-6-19-11(17)7-16-8-15-13-12(14(16)18)9(2)10(3)20-13/h8H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,19,2,3,4,8,10,16,17,6,13,12,14,11,9,7,15,5,18/rA:20nCCCCOCOCNCNCCCOCCSCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;s9s13;d14;s13;d16;s12s17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18N2O3S |
All Atoms: | 38 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.66871 |
Area: | 498.457 |
Solvation: | -2.79272 |
Coulombic: | -40.8891 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.37 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.24 |
LogP (Chemaxon): | 2.21 |
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 |
---|