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Chemical ID: 5097729
Chemical ID:
5097729
Name [?]:
3-(2-ethylphenyl)-2-methyl-quinazolin-4-one
SMILES [?]:
CCc1ccccc1n2c(nc3ccccc3c2=O)C
InChi [?]:
InChI=1/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,5,15,14,6,4,16,13,7,10,3,17,12,8,18,11,9,19/rA:20nCCCCCCCCNCNCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s9s17;d18;s10;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.14353 |
Area: | 431.729 |
Solvation: | -1.64969 |
Coulombic: | -23.8869 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 264.322 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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