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Chemical ID: 4823134
Chemical ID:
4823134
Name [?]:
2-[2-(p-tolyl)vinyl]-3H-quinazolin-4-one
SMILES [?]:
Cc1ccc(cc1)C=Cc2[nH]c(=O)c3ccccc3n2
InChi [?]:
InChI=1/C17H14N2O/c1-12-6-8-13(9-7-12)10-11-16-18-15-5-3-2-4-14(15)17(20)19-16/h2-11H,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,16,17,15,18,3,7,4,6,8,9,2,5,14,19,10,12,20,11,13/E:(6,7)(8,9)/rA:20nCCCCCCCCCCNCOCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;d10s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72023 |
Area: | 422.144 |
Solvation: | -1.83336 |
Coulombic: | -29.0581 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 262.306 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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