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Chemical ID: 5806260
Chemical ID:
5806260
Name [?]:
3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-quinazolin-4-one
SMILES [?]:
Cc1nc2ccccc2c(=O)n1c3cc(ccc3Cl)C(F)(F)F
InChi [?]:
InChI=1/C16H10ClF3N2O/c1-9-21-13-5-3-2-4-11(13)15(23)22(9)14-8-10(16(18,19)20)6-7-12(14)17/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,6,8,5,16,17,14,2,15,9,18,4,13,10,20,19,21,22,23,3,12,11/E:(18,19,20)/rA:23nCCNCCCCCCCONCCCCCCClCFFF/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s9;d10;s2s10;s12;s13;d14;s15;d16;d13s17;s18;s15;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10ClF3N2O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.22423 |
Area: | 472.477 |
Solvation: | -2.58769 |
Coulombic: | -41.48 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 338.711 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.19 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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