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Chemical ID: 5012307
Chemical ID:
5012307
Name [?]:
2,4-dichloro-6-[[cyclohexyl-[(3,5-dichloro-2-hydroxy-phenyl)methyl]amino]methyl]phenol
SMILES [?]:
c1c(cc(c(c1CN(Cc2cc(cc(c2O)Cl)Cl)C3CCCCC3)O)Cl)Cl
InChi [?]:
InChI=1/C20H21Cl4NO2/c21-14-6-12(19(26)17(23)8-14)10-25(16-4-2-1-3-5-16)11-13-7-15(22)9-18(24)20(13)27/h6-9,16,26-27H,1-5,10-11H2
InChi Info:
AuxInfo=1/0/N:22,21,23,20,24,1,11,3,13,7,9,6,10,2,12,19,4,14,5,15,27,18,26,17,8,25,16/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(26,27)/rA:27cCCCCCCCNCCCCCCCOClClCCCCCCOClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s14;s12;s8;s19;s20;s21;s22;s19s23;s5;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21Cl4NO2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6402 |
Area: | 626.926 |
Solvation: | -3.033 |
Coulombic: | -40.3913 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 449.197 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 6.56 |
LogP (Chemaxon): | 6.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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