ChemDB: Chemical Search
Download
Chemical ID: 6877147
Chemical ID:
6877147
Name [?]:
methyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CC(C(=O)OC)n1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C18H18N2O5S/c1-10(18(22)25-4)20-9-19-16-15(17(20)21)12(8-26-16)11-5-6-13(23-2)14(7-11)24-3/h5-10H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,24,6,18,19,22,15,8,2,17,14,20,21,11,10,12,3,9,7,13,4,25,23,5,16/rA:26cCCCOOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;d3;s3;s5;s2;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s14;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O5S |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.73945 |
Area: | 562.684 |
Solvation: | -6.32765 |
Coulombic: | -54.7135 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 374.412 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.84 |
LogP (Chemaxon): | 2.25 |
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 |
---|