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Chemical ID: 4461641
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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