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Chemical ID: 6420252
Chemical ID:
6420252
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)pyrrolidine-2-carboxylic acid
SMILES [?]:
c1cc2c(cc1CN3CCCC3C(=O)O)OCO2
InChi [?]:
InChI=1/C13H15NO4/c15-13(16)10-2-1-5-14(10)7-9-3-4-11-12(6-9)18-8-17-11/h3-4,6,10H,1-2,5,7-8H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:10,11,1,2,9,5,7,17,6,12,3,4,13,8,14,15,18,16/E:(15,16)/rA:18cCCCCCCCNCCCCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s8s11;s12;d13;s13;s4;s16;s3s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.96538 |
Area: | 415.273 |
Solvation: | -3.41646 |
Coulombic: | -49.0104 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 249.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.52 |
LogP (Chemaxon): | -0.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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