ChemDB: Chemical Search
Download
Chemical ID: 4932338
Chemical ID:
4932338
Name [?]:
1-(dibenzo[1,3]dioxol-5-ylmethyl)-5-oxo-pyrrolidine-2-carboxylic acid
SMILES [?]:
c1cc2c(cc1C(c3ccc4c(c3)OCO4)N5C(CCC5=O)C(=O)O)OCO2
InChi [?]:
InChI=1/C20H17NO7/c22-18-6-3-13(20(23)24)21(18)19(11-1-4-14-16(7-11)27-9-25-14)12-2-5-15-17(8-12)28-10-26-15/h1-2,4-5,7-8,13,19H,3,6,9-10H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,9,19,2,10,20,5,13,27,15,6,8,18,3,11,4,12,21,7,23,17,22,24,25,28,16,26,14/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(16,17)(23,24)(25,26)(27,28)/rA:28cCCCCCCCCCCCCCOCONCCCCOCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11s15;s7;s17;s18;s19;s17s20;d21;s18;d23;s23;s4;s26;s3s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO7 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.45751 |
Area: | 533.931 |
Solvation: | -6.89077 |
Coulombic: | -74.4574 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.352 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.11 |
LogP (Chemaxon): | 2.33 |
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 |
---|