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Chemical ID: 5170238
Chemical ID:
5170238
Name [?]:
(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl) propanoate
SMILES [?]:
CCC(=O)Oc1c(c(c([nH]1)C)C(=O)C)C
InChi [?]:
InChI=1/C11H15NO3/c1-5-9(14)15-11-6(2)10(8(4)13)7(3)12-11/h12H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,15,11,14,2,7,9,12,3,8,6,10,13,4,5/rA:15nCCCOOCCCCNCCOCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s9;s8;d12;s12;s7;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H15NO3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.38582 |
Area: | 400.178 |
Solvation: | -2.61864 |
Coulombic: | -35.4473 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 209.242 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.49 |
LogP (Chemaxon): | 0.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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