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Chemical ID: 5608580
Chemical ID:
5608580
Name [?]:
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILES [?]:
Cc1c(c([nH]c1C(=O)[O-])C)C(=O)C
InChi [?]:
InChI=1/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H3,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,10,13,2,4,11,3,6,7,5,12,8,9/E:(12,13)/rA:13nCCCCNCCOO-CCOC/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s4;s3;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10NO3- |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.9515 |
Area: | 346.718 |
Solvation: | -42.6195 |
Coulombic: | -19.3703 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 180.181 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.1 |
LogP (Chemaxon): | 0.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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