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Chemical ID: 5191847
Chemical ID:
5191847
Name [?]:
4-benzyloxy-3,5-dichloro-benzonitrile
SMILES [?]:
c1ccc(cc1)COc2c(cc(cc2Cl)C#N)Cl
InChi [?]:
InChI=1/C14H9Cl2NO/c15-12-6-11(8-17)7-13(16)14(12)18-9-10-4-2-1-3-5-10/h1-7H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,13,16,7,4,12,10,14,9,18,15,17,8/E:(2,3)(4,5)(6,7)(12,13)(15,16)/rA:18nCCCCCCCOCCCCCCClCNCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s12;t16;s10;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9Cl2NO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.80893 |
Area: | 460.73 |
Solvation: | -2.70932 |
Coulombic: | -13.3519 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 278.133 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.61 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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