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Chemical ID: 6623344
Chemical ID:
6623344
Name [?]:
3-(9-anthryl)-2-(3-methoxyphenyl)-prop-2-enenitrile
SMILES [?]:
COc1cccc(c1)C(=Cc2c3ccccc3cc4c2cccc4)C#N
InChi [?]:
InChI=1/C24H17NO/c1-26-21-10-6-9-17(14-21)20(16-25)15-24-22-11-4-2-7-18(22)13-19-8-3-5-12-23(19)24/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,23,14,22,5,16,24,6,4,13,21,18,8,10,25,7,17,19,9,3,12,20,11,26,2/E:(2,3)(4,5)(7,8)(11,12)(18,19)(22,23)/rA:26nCOCCCCCCCCCCCCCCCCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;d11s19;s20;d21;s22;s19d23;s9;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17NO |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.91921 |
Area: | 519.099 |
Solvation: | -3.05827 |
Coulombic: | -15.0744 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.398 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.32 |
LogP (Chemaxon): | 5.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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