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Chemical ID: 7392603
Chemical ID:
7392603
Name [?]:
3-[2-(2-furyl)-2-oxo-ethyl]-3H-isobenzofuran-1-one
SMILES [?]:
c1ccc2c(c1)C(OC2=O)CC(=O)c3ccco3
InChi [?]:
InChI=1/C14H10O4/c15-11(12-6-3-7-17-12)8-13-9-4-1-2-5-10(9)14(16)18-13/h1-7,13H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,16,6,3,15,17,11,5,4,12,14,7,9,13,10,18,8/rA:18cCCCCCCCOCOCCOCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;d9;s7;s11;d12;s12;d14;s15;d16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10O4 |
All Atoms: | 28 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.53977 |
Area: | 421.232 |
Solvation: | -3.99102 |
Coulombic: | -35.0139 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 242.227 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.93 |
LogP (Chemaxon): | 1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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