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Chemical ID: 4719332
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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