ChemDB: Chemical Search
Download
Chemical ID: 4691957
Chemical ID:
4691957
Name [?]:
dimethyl 3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILES [?]:
COC(=O)c1c2n(c(c1C(=O)OC)c3ccc(c(c3)Cl)Cl)CCC2
InChi [?]:
InChI=1/C17H15Cl2NO4/c1-23-16(21)13-12-4-3-7-20(12)15(14(13)17(22)24-2)9-5-6-10(18)11(19)8-9/h5-6,8H,3-4,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,23,24,15,16,22,19,14,17,18,6,5,9,8,3,10,21,20,7,4,11,2,12/rA:24nCOCOCCNCCCOOCCCCCCCClClCCC/rB:s1;s2;d3;s3;d5;s6;s7;s5d8;s9;d10;s10;s12;s8;s14;d15;s16;d17;d14s18;s18;s17;s7;s22;s6s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15Cl2NO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9329 |
Area: | 556.129 |
Solvation: | -2.97036 |
Coulombic: | -45.2554 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.211 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.24 |
LogP (Chemaxon): | 2.88 |
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 |
---|