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Chemical ID: 4083171
Chemical ID:
4083171
Name [?]:
ethyl 4-(4-bromobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(c([nH]1)C)C(=O)c2ccc(cc2)Br)C
InChi [?]:
InChI=1/C16H16BrNO3/c1-4-21-16(20)14-9(2)13(10(3)18-14)15(19)11-5-7-12(17)8-6-11/h5-8,18H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,11,2,15,19,16,18,7,9,14,17,8,6,12,4,20,10,13,5,3/E:(5,6)(7,8)/rA:21nCCOCOCCCCNCCOCCCCCCBrC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s8;d12;s12;s14;d15;s16;d17;d14s18;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16BrNO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4309 |
Area: | 510.271 |
Solvation: | -2.32586 |
Coulombic: | -41.3479 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.207 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.84 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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