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Chemical ID: 4568387
Chemical ID:
4568387
Name [?]:
None
SMILES [?]:
c1cc(ccc1c2coc3c2cc4c(c3)oc(=O)c5c4CCCCC5)Cl
InChi [?]:
InChI=1/C22H17ClO3/c23-14-8-6-13(7-9-14)19-12-25-20-11-21-17(10-18(19)20)15-4-2-1-3-5-16(15)22(24)26-21/h6-12H,1-5H2
InChi Info:
AuxInfo=1/0/N:23,22,24,21,25,1,5,2,4,12,15,8,6,3,20,19,13,11,7,10,14,17,26,18,9,16/E:(6,7)(8,9)/rA:26nCCCCCCCCOCCCCCCOCOCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s13d19;s20;s21;s22;s23;s19s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17ClO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7527 |
Area: | 545.272 |
Solvation: | -2.8791 |
Coulombic: | -28.3159 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 364.821 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.95 |
LogP (Chemaxon): | 6.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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