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Chemical ID: 5222548
Chemical ID:
5222548
Name [?]:
[2-(3-oxonon-1-enyl)phenyl] 4-chlorobenzoate
SMILES [?]:
CCCCCCC(=O)C=Cc1ccccc1OC(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C22H23ClO3/c1-2-3-4-5-9-20(24)16-13-17-8-6-7-10-21(17)26-22(25)18-11-14-19(23)15-12-18/h6-8,10-16H,2-5,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,5,13,14,12,6,15,21,25,10,22,24,9,11,20,23,7,16,18,26,8,19,17/E:(11,12)(14,15)/rA:26nCCCCCCCOCCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9598 |
Area: | 625.576 |
Solvation: | -2.67958 |
Coulombic: | -31.365 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 370.869 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.79 |
LogP (Chemaxon): | 6.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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