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Chemical ID: 5165965
Chemical ID:
5165965
Name [?]:
1-(2-benzo[1,3]dioxol-5-ylacetyl)pyrrolidine-2-carboxylic acid
SMILES [?]:
c1cc2c(cc1CC(=O)N3CCCC3C(=O)O)OCO2
InChi [?]:
InChI=1/C14H15NO5/c16-13(15-5-1-2-10(15)14(17)18)7-9-3-4-11-12(6-9)20-8-19-11/h3-4,6,10H,1-2,5,7-8H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:12,13,1,2,11,5,7,19,6,14,3,4,8,15,10,9,16,17,20,18/E:(17,18)/rA:20cCCCCCCCCONCCCCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s10s13;s14;d15;s15;s4;s18;s3s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15NO5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.06596 |
Area: | 452.32 |
Solvation: | -5.24205 |
Coulombic: | -57.7745 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 277.273 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.13 |
LogP (Chemaxon): | 1.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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