Chemical ID: 4719332

c1ccc2c(c1)c(nn(c2=O)c3cccc(c3)C(F)(F)F)C(=O)O
Chemical ID:
4719332
Name [?]:
4-oxo-3-[3-(trifluoromethyl)phenyl]-phthalazine-1-carboxylic acid
SMILES [?]:
c1ccc2c(c1)c(nn(c2=O)c3cccc(c3)C(F)(F)F)C(=O)O
InChi [?]:
InChI=1/C16H9F3N2O3/c17-16(18,19)9-4-3-5-10(8-9)21-14(22)12-7-2-1-6-11(12)13(20-21)15(23)24/h1-8H,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,14,15,13,6,3,17,16,12,5,4,7,10,22,18,19,20,21,8,9,11,23,24/E:(17,18,19)(23,24)/rA:24nCCCCCCCNNCOCCCCCCCFFFCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;s7;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H9F3N2O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.00396
Area:478.032
Solvation:-2.94683
Coulombic:-64.4695
Bond Count [?]
All:26
Single:17
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:334.25
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.89
LogP (Chemaxon):3.29

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