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Chemical ID: 5129761
Chemical ID:
5129761
Name [?]:
1-[1-(4-pyridyl)ethyl]pyrrolidine-2-carboxylic acid
SMILES [?]:
CC(c1ccncc1)N2CCCC2C(=O)O
InChi [?]:
InChI=1/C12H16N2O2/c1-9(10-4-6-13-7-5-10)14-8-2-3-11(14)12(15)16/h4-7,9,11H,2-3,8H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,11,12,4,8,5,7,10,2,3,13,14,6,9,15,16/E:(4,5)(6,7)(15,16)/rA:16cCCCCCNCCNCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;s9s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.76983 |
Area: | 366.064 |
Solvation: | -2.38178 |
Coulombic: | -37.0381 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 220.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.04 |
LogP (Chemaxon): | -1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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