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Chemical ID: 5646573
Chemical ID:
5646573
Name [?]:
4-(4-hydroxyphenyl)benzonitrile
SMILES [?]:
c1cc(ccc1C#N)c2ccc(cc2)O
InChi [?]:
InChI=1/C13H9NO/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-8,15H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,10,14,11,13,7,6,3,9,12,8,15/E:(1,2)(3,4)(5,6)(7,8)/rA:15nCCCCCCCNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;d10;s11;d12;d9s13;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9NO |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.43521 |
Area: | 384.883 |
Solvation: | -2.18687 |
Coulombic: | -21.514 |
Bond Count [?]
All: | 16 |
Single: | 9 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 195.217 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.28 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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