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Chemical ID: 4567242
Chemical ID:
4567242
Name [?]:
None
SMILES [?]:
Cc1c2cc3c(cc2oc(=O)c1CC(=O)O)occ3c4ccc(cc4)OC
InChi [?]:
InChI=1/C21H16O6/c1-11-14-7-16-17(12-3-5-13(25-2)6-4-12)10-26-18(16)9-19(14)27-21(24)15(11)8-20(22)23/h3-7,9-10H,8H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,27,21,25,22,24,4,13,7,18,2,20,23,3,12,5,19,6,8,14,10,15,16,11,26,17,9/E:(3,4)(5,6)(22,23)/rA:27nCCCCCCCCOCOCCCOOOCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;d2s10;s12;s13;d14;s14;s6;s17;s5d18;s19;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.21182 |
Area: | 555.828 |
Solvation: | -5.68389 |
Coulombic: | -57.979 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.348 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.29 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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