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Chemical ID: 4676597
Chemical ID:
4676597
Name [?]:
None
SMILES [?]:
COc1cc2c(cc1C3Cc4cc5ccoc5cc4OC3=O)OCO2
InChi [?]:
InChI=1/C19H14O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-4,6-8,13H,5,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,12,10,7,18,4,24,13,11,8,9,17,19,3,6,5,21,22,2,16,23,25,20/rA:25cCOCCCCCCCCCCCCCOCCCOCOOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;s15;s13s16;d17;d11s18;s19;s9s20;d21;s6;s23;s5s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14O6 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.00763 |
Area: | 507.447 |
Solvation: | -5.67855 |
Coulombic: | -47.0048 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 338.311 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.69 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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