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Chemical ID: 4776125
Chemical ID:
4776125
Name [?]:
1-(2-benzoylphenyl)pyrrole-2,5-dione
SMILES [?]:
c1ccc(cc1)C(=O)c2ccccc2N3C(=O)C=CC3=O
InChi [?]:
InChI=1/C17H11NO3/c19-15-10-11-16(20)18(15)14-9-5-4-8-13(14)17(21)12-6-2-1-3-7-12/h1-11H
InChi Info:
AuxInfo=1/0/N:1,2,6,11,12,3,5,10,13,18,19,4,9,14,16,20,7,15,17,21,8/E:(2,3)(6,7)(10,11)(15,16)(19,20)/rA:21nCCCCCCCOCCCCCCNCOCCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s11;d12;d9s13;s14;s15;d16;s16;d18;s15s19;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.25211 |
Area: | 432.63 |
Solvation: | -3.56364 |
Coulombic: | -35.3784 |
Bond Count [?]
All: | 23 |
Single: | 13 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 277.274 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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