Chemical ID: 5012307

c1c(cc(c(c1CN(Cc2cc(cc(c2O)Cl)Cl)C3CCCCC3)O)Cl)Cl
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

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