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Chemical ID: 6546193
Chemical ID:
6546193
Name [?]:
2-(2-furylmethyl)-7-methoxy-4H-isoquinoline-1,3-dione
SMILES [?]:
COc1ccc2c(c1)C(=O)N(C(=O)C2)Cc3ccco3
InChi [?]:
InChI=1/C15H13NO4/c1-19-11-5-4-10-7-14(17)16(15(18)13(10)8-11)9-12-3-2-6-20-12/h2-6,8H,7,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,5,4,19,14,8,15,6,3,16,7,12,9,11,13,10,2,20/rA:20nCOCCCCCCCONCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;d12;s6s12;s11;s15;d16;s17;d18;s16s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13NO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.93697 |
Area: | 440.283 |
Solvation: | -5.07011 |
Coulombic: | -38.0877 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 271.268 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.27 |
LogP (Chemaxon): | 1.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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