ChemDB: Chemical Search
Download
Chemical ID: 6901282
Chemical ID:
6901282
Name [?]:
butyl 2-[7-(4-chlorophenyl)-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(cs2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H17ClN2O3S/c1-2-3-8-24-15(22)9-21-11-20-17-16(18(21)23)14(10-25-17)12-4-6-13(19)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,20,24,21,23,4,8,17,10,19,22,16,6,13,12,14,25,11,9,7,15,5,18/E:(4,5)(6,7)/rA:25nCCCCOCOCNCNCCCOCCSCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;s9s13;d14;s13;d16;s12s17;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClN2O3S |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5061 |
Area: | 585.378 |
Solvation: | -3.12834 |
Coulombic: | -42.5512 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 376.858 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.95 |
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 |
---|