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Chemical ID: 3967953
Chemical ID:
3967953
Name [?]:
1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILES [?]:
C1CCN(C1)CC#CCN2CCCC2=O
InChi [?]:
InChI=1/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
InChi Info:
AuxInfo=1/0/N:1,2,7,8,12,13,5,3,6,9,11,14,4,10,15/E:(1,2)(7,8)/rA:15nCCCNCCCCCNCCCCO/rB:s1;s2;s3;s1s4;s4;s6;t7;s8;s9;s10;s11;s12;s10s13;d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.61517 |
Area: | 412.048 |
Solvation: | -2.68601 |
Coulombic: | -20.2369 |
Bond Count [?]
All: | 16 |
Single: | 14 |
Double: | 1 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 206.284 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.52 |
LogP (Chemaxon): | 0.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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