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Chemical ID: 5009467
Chemical ID:
5009467
Name [?]:
2-benzo[1,3]dioxol-5-ylpyrrolidine
SMILES [?]:
c1cc2c(cc1C3CCCN3)OCO2
InChi [?]:
InChI=1/C11H13NO2/c1-2-9(12-5-1)8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9,12H,1-2,5,7H2
InChi Info:
AuxInfo=1/0/N:9,8,1,2,10,5,13,6,7,3,4,11,14,12/rA:14cCCCCCCCCCCNOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s7s10;s4;s12;s3s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13NO2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.36041 |
Area: | 351.23 |
Solvation: | -2.42033 |
Coulombic: | -25.6026 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 191.226 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.9 |
LogP (Chemaxon): | 1.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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