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Chemical ID: 4567846
Chemical ID:
4567846
Name [?]:
None
SMILES [?]:
CCCc1cc(=O)oc2c1c3c(c(c2)C)c(co3)c4cccc(c4)OC
InChi [?]:
InChI=1/C22H20O4/c1-4-6-15-11-19(23)26-18-9-13(2)20-17(12-25-22(20)21(15)18)14-7-5-8-16(10-14)24-3/h5,7-12H,4,6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,26,2,21,3,20,22,14,24,5,17,13,19,4,23,16,9,6,12,10,11,7,25,18,8/rA:26nCCCCCCOOCCCCCCCCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4s9;d10;s11;d12;d9s13;s13;s12;d16;s11s17;s16;s19;d20;s21;d22;d19s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.52657 |
Area: | 537.903 |
Solvation: | -3.92101 |
Coulombic: | -34.5568 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 348.392 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.41 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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