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Chemical ID: 4733254
Chemical ID:
4733254
Name [?]:
4-[(4-chlorophenyl)methoxy]benzonitrile
SMILES [?]:
c1cc(ccc1COc2ccc(cc2)C#N)Cl
InChi [?]:
InChI=1/C14H10ClNO/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-8H,10H2
InChi Info:
AuxInfo=1/0/N:1,5,11,13,2,4,10,14,15,7,12,6,3,9,17,16,8/E:(1,2)(3,4)(5,6)(7,8)/rA:17nCCCCCCCOCCCCCCCNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;t15;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10ClNO |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61593 |
Area: | 448.427 |
Solvation: | -2.59476 |
Coulombic: | -13.3299 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 243.688 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.99 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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