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Chemical ID: 4515102
Chemical ID:
4515102
Name [?]:
None
SMILES [?]:
CCOC(=O)c1cc2c3ccccc3ccc2oc1=O
InChi [?]:
InChI=1/C16H12O4/c1-2-19-15(17)13-9-12-11-6-4-3-5-10(11)7-8-14(12)20-16(13)18/h3-9H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,12,11,13,10,15,16,7,14,9,8,6,17,4,19,5,20,3,18/rA:20nCCOCOCCCCCCCCCCCCOCO/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;d8s16;s17;s6s18;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.17078 |
Area: | 448.849 |
Solvation: | -3.05046 |
Coulombic: | -38.9746 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 268.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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