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Chemical ID: 5231781
Chemical ID:
5231781
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1OC)-c3ccccc3COC2=O
InChi [?]:
InChI=1/C16H14O4/c1-18-13-8-7-12-14(15(13)19-2)11-6-4-3-5-10(11)9-20-16(12)17/h3-8H,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,14,13,15,12,5,4,17,16,11,6,3,7,8,19,20,2,9,18/rA:20nCOCCCCCCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;d12;s13;d14;d11s15;s16;s17;s6s18;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.66322 |
Area: | 427.503 |
Solvation: | -5.02434 |
Coulombic: | -34.7316 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 270.28 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.15 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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