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Chemical ID: 4570237
Chemical ID:
4570237
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)c2coc3c2cc4c(c3)oc(=O)c5c4CCCCC5
InChi [?]:
InChI=1/C23H20O4/c1-25-15-9-7-14(8-10-15)20-13-26-21-12-22-18(11-19(20)21)16-5-3-2-4-6-17(16)23(24)27-22/h7-13H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,23,27,5,7,4,8,14,17,10,6,3,22,21,15,13,9,12,16,19,20,2,11,18/E:(7,8)(9,10)/rA:27nCOCCCCCCCCOCCCCCCOCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9s12;d13;s14;d15;d12s16;s16;s18;d19;s19;s15d21;s22;s23;s24;s25;s21s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.51214 |
Area: | 548.898 |
Solvation: | -4.21031 |
Coulombic: | -34.423 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 360.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.25 |
LogP (Chemaxon): | 5.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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