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Chemical ID: 4954793
Chemical ID:
4954793
Name [?]:
diethyl 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILES [?]:
CCOC(=O)c1c(c([nH]c1C)Cc2c(c(c([nH]2)C(=O)OCC)C)C(=O)OCC)C
InChi [?]:
InChI=1/C21H28N2O6/c1-7-27-19(24)16-11(4)14(22-13(16)6)10-15-17(20(25)28-8-2)12(5)18(23-15)21(26)29-9-3/h22-23H,7-10H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,28,22,29,23,11,2,27,21,12,7,15,10,8,13,6,14,16,4,24,18,9,17,5,25,19,3,26,20/rA:29nCCOCOCCCNCCCCCCCNCOOCCCCOOCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s8;s12;d13;s14;d15;s13s16;s16;d18;s18;s20;s21;s15;s14;d24;s24;s26;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N2O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5014 |
Area: | 650.889 |
Solvation: | -3.77081 |
Coulombic: | -80.5146 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 404.457 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.84 |
LogP (Chemaxon): | 1.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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