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Chemical ID: 4319254
Chemical ID:
4319254
Name [?]:
[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-pyridyl)methanone
SMILES [?]:
c1cnccc1C(=O)N2C(C3CCCCC3=N2)(C(F)(F)F)O
InChi [?]:
InChI=1/C14H14F3N3O2/c15-14(16,17)13(22)10-3-1-2-4-11(10)19-20(13)12(21)9-5-7-18-8-6-9/h5-8,10,22H,1-4H2
InChi Info:
AuxInfo=1/0/N:13,14,12,15,1,5,2,4,6,11,16,7,10,18,19,20,21,3,17,9,8,22/E:(5,6)(7,8)(15,16,17)/rA:22cCCNCCCCONCCCCCCCNCFFFO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s13;s14;s11s15;s9d16;s10;s18;s18;s18;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14F3N3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.07774 |
Area: | 439.712 |
Solvation: | -2.91505 |
Coulombic: | -57.821 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 313.275 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.81 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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