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Chemical ID: 7528449
Chemical ID:
7528449
Name [?]:
4-[(3,4-dichlorophenyl)methoxy]benzonitrile
SMILES [?]:
c1cc(ccc1C#N)OCc2ccc(c(c2)Cl)Cl
InChi [?]:
InChI=1/C14H9Cl2NO/c15-13-6-3-11(7-14(13)16)9-18-12-4-1-10(8-17)2-5-12/h1-7H,9H2
InChi Info:
AuxInfo=1/0/N:1,5,12,2,4,13,16,7,10,6,11,3,14,15,18,17,8,9/E:(1,2)(4,5)/rA:18nCCCCCCCNOCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;s10;s11;d12;s13;d14;d11s15;s15;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9Cl2NO |
All Atoms: | 27 |
Heavy Atoms: | 18 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.26389 |
Area: | 476.711 |
Solvation: | -2.65388 |
Coulombic: | -13.3896 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.61 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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