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Chemical ID: 7195961
Chemical ID:
7195961
Name [?]:
3-(3-methyl-2,5-dioxo-pyrrol-1-yl)benzoate
SMILES [?]:
CC1=CC(=O)N(C1=O)c2cccc(c2)C(=O)[O-]
InChi [?]:
InChI=1/C12H9NO4/c1-7-5-10(14)13(11(7)15)9-4-2-3-8(6-9)12(16)17/h2-6H,1H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,11,12,10,3,14,2,13,9,4,7,15,6,5,8,16,17/E:(16,17)/rA:17nCCCCONCOCCCCCCCOO-/rB:s1;d2;s3;d4;s4;s2s6;d7;s6;s9;d10;s11;d12;d9s13;s13;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8NO4- |
All Atoms: | 25 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.8926 |
Area: | 392.124 |
Solvation: | -45.6957 |
Coulombic: | -24.2769 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 230.196 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.31 |
LogP (Chemaxon): | 1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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