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Chemical ID: 5761521
Chemical ID:
5761521
Name [?]:
ethyl 4-benzoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(c([nH]1)C)C(=O)c2ccccc2)C
InChi [?]:
InChI=1/C16H17NO3/c1-4-20-16(19)14-10(2)13(11(3)17-14)15(18)12-8-6-5-7-9-12/h5-9,17H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,11,2,17,16,18,15,19,7,9,14,8,6,12,4,10,13,5,3/E:(6,7)(8,9)/rA:20nCCOCOCCCCNCCOCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s8;d12;s12;s14;d15;s16;d17;d14s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.69887 |
Area: | 480.705 |
Solvation: | -2.31875 |
Coulombic: | -41.7117 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 271.311 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.04 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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