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Chemical ID: 4568320
Chemical ID:
4568320
Name [?]:
None
SMILES [?]:
CCCc1cc(=O)oc2c1c3c(c(c2)C)c(c(o3)C)c4ccccc4
InChi [?]:
InChI=1/C22H20O3/c1-4-8-16-12-18(23)25-17-11-13(2)19-20(15-9-6-5-7-10-15)14(3)24-22(19)21(16)17/h5-7,9-12H,4,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,19,2,23,22,24,3,21,25,14,5,13,17,20,4,9,6,12,16,10,11,7,18,8/E:(6,7)(9,10)/rA:25nCCCCCCOOCCCCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4s9;d10;s11;d12;d9s13;s13;s12;d16;s11s17;s17;s16;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5059 |
Area: | 516.938 |
Solvation: | -2.41761 |
Coulombic: | -28.3894 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 332.392 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.74 |
LogP (Chemaxon): | 6.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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