Chemical ID: 5014100

c1ccc(cc1)NCc2cc(c(c(c2)Cl)O)Cl
Chemical ID:
5014100
Name [?]:
4-(anilinomethyl)-2,6-dichloro-phenol
SMILES [?]:
c1ccc(cc1)NCc2cc(c(c(c2)Cl)O)Cl
InChi [?]:
InChI=1/C13H11Cl2NO/c14-11-6-9(7-12(15)13(11)17)8-16-10-4-2-1-3-5-10/h1-7,16-17H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,10,14,8,9,4,11,13,12,17,15,7,16/E:(2,3)(4,5)(6,7)(11,12)(14,15)/rA:17nCCCCCCNCCCCCCCClOCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;s12;s11;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H11Cl2NO
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:9.16075
Area:453.673
Solvation:-2.18108
Coulombic:-30.5156
Bond Count [?]
All:18
Single:12
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:268.138
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:4.22
LogP (Chemaxon):4.15

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue