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Chemical ID: 6913443
Chemical ID:
6913443
Name [?]:
4-(3-methoxyphenyl)benzonitrile
SMILES [?]:
COc1cccc(c1)c2ccc(cc2)C#N
InChi [?]:
InChI=1/C14H11NO/c1-16-14-4-2-3-13(9-14)12-7-5-11(10-15)6-8-12/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,11,13,10,14,8,15,12,9,7,3,16,2/E:(5,6)(7,8)/rA:16nCOCCCCCCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;d9s13;s12;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11NO |
All Atoms: | 27 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.56949 |
Area: | 406.054 |
Solvation: | -2.58186 |
Coulombic: | -12.8421 |
Bond Count [?]
All: | 17 |
Single: | 10 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 209.243 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.6 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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