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Chemical ID: 4777186
Chemical ID:
4777186
Name [?]:
1-(3-ethynylphenyl)pyrrole-2,5-dione
SMILES [?]:
C#Cc1cccc(c1)N2C(=O)C=CC2=O
InChi [?]:
InChI=1/C12H7NO2/c1-2-9-4-3-5-10(8-9)13-11(14)6-7-12(13)15/h1,3-8H
InChi Info:
AuxInfo=1/0/N:1,2,5,4,6,12,13,8,3,7,10,14,9,11,15/E:(6,7)(11,12)(14,15)/rA:15nCCCCCCCCNCOCCCO/rB:t1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;d12;s9s13;d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H7NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.79908 |
Area: | 369.976 |
Solvation: | -2.45031 |
Coulombic: | -27.6432 |
Bond Count [?]
All: | 16 |
Single: | 9 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 197.19 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.53 |
LogP (Chemaxon): | 1.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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