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Chemical ID: 5259726
Chemical ID:
5259726
Name [?]:
methyl 5-benzoyl-4-methoxy-2-oxo-1,5-dihydropyrrole-3-carboxylate
SMILES [?]:
COC1=C(C(=O)NC1C(=O)c2ccccc2)C(=O)OC
InChi [?]:
InChI=1/C14H13NO5/c1-19-12-9(14(18)20-2)13(17)15-10(12)11(16)8-6-4-3-5-7-8/h3-7,10H,1-2H3,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,20,14,13,15,12,16,11,4,8,9,3,5,17,7,10,6,18,2,19/E:(4,5)(6,7)/rA:20cCOCCCONCCOCCCCCCCOOC/rB:s1;s2;d3;s4;d5;s5;s3s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s4;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13NO5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.27083 |
Area: | 444.371 |
Solvation: | -4.83844 |
Coulombic: | -55.5135 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 275.257 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.73 |
LogP (Chemaxon): | -0.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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