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Chemical ID: 6124573
Chemical ID:
6124573
Name [?]:
2-(3-amino-4,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl)-5-(p-tolyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILES [?]:
Cc1ccc(cc1)C2=NN(C(C2)(C(F)(F)F)O)c3nc(cc4n3ncn4)N
InChi [?]:
InChI=1/C16H14F3N7O/c1-9-2-4-10(5-3-9)11-7-15(27,16(17,18)19)26(24-11)14-23-12(20)6-13-21-8-22-25(13)14/h2-6,8,27H,7,20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,21,12,25,2,5,8,20,22,18,11,13,14,15,16,27,26,24,19,9,23,10,17/E:(2,3)(4,5)(17,18,19)/rA:27cCCCCCCCCNNCCCFFFOCNCCCNNCNN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8s11;s11;s13;s13;s13;s11;s10;d18;s19;d20;s21;s18s22;s23;d24;d22s25;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14F3N7O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.33737 |
Area: | 522.386 |
Solvation: | -3.72229 |
Coulombic: | -76.429 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 377.324 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.49 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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