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Chemical ID: 4318629
Chemical ID:
4318629
Name [?]:
[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)-methanone
SMILES [?]:
COc1ccc(cc1)C(=O)N2C(C3CCCCC3=N2)(C(F)(F)F)O
InChi [?]:
InChI=1/C16H17F3N2O3/c1-24-11-8-6-10(7-9-11)14(22)21-15(23,16(17,18)19)12-4-2-3-5-13(12)20-21/h6-9,12,23H,2-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,16,14,17,5,7,4,8,6,3,13,18,9,12,20,21,22,23,19,11,10,24,2/E:(6,7)(8,9)(17,18,19)/rA:24cCOCCCCCCCONCCCCCCCNCFFFO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s15;s16;s13s17;s11d18;s12;s20;s20;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17F3N2O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.39308 |
Area: | 479.64 |
Solvation: | -3.59791 |
Coulombic: | -61.4556 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 342.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.98 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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