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Chemical ID: 4710913
Chemical ID:
4710913
Name [?]:
2-(chloromethyl)-3-[3-(trifluoromethyl)phenyl]-quinazolin-4-one
SMILES [?]:
c1ccc2c(c1)c(=O)n(c(n2)CCl)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C16H10ClF3N2O/c17-9-14-21-13-7-2-1-6-12(13)15(23)22(14)11-5-3-4-10(8-11)16(18,19)20/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,16,17,15,6,3,19,12,18,14,5,4,10,7,20,13,21,22,23,11,9,8/E:(18,19,20)/rA:23nCCCCCCCONCNCClCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s4d10;s10;s12;s9;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10ClF3N2O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.237 |
Area: | 482.61 |
Solvation: | -2.82826 |
Coulombic: | -42.0635 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.711 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.8 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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