Chemical ID: 4461641

c1ccc(c(c1)COc2c(cc(cc2Cl)CO)Cl)C#N
Chemical ID:
4461641
Name [?]:
2-[[2,6-dichloro-4-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILES [?]:
c1ccc(c(c1)COc2c(cc(cc2Cl)CO)Cl)C#N
InChi [?]:
InChI=1/C15H11Cl2NO2/c16-13-5-10(8-19)6-14(17)15(13)20-9-12-4-2-1-3-11(12)7-18/h1-6,19H,8-9H2
InChi Info:
AuxInfo=1/0/N:2,1,3,6,11,13,19,16,7,12,4,5,10,14,9,18,15,20,17,8/E:(5,6)(13,14)(16,17)/rA:20nCCCCCCCOCCCCCCClCOClCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s12;s16;s10;s4;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11Cl2NO2
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.22727
Area:501.594
Solvation:-3.31259
Coulombic:-30.6327
Bond Count [?]
All:21
Single:14
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:308.159
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.8
LogP (Chemaxon):3.89

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