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Chemical ID: 6124590
Chemical ID:
6124590
Name [?]:
2-(3-amino-4,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl)-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILES [?]:
COc1ccc(cc1)C2=NN(C(C2)(C(F)(F)F)O)c3nc(cc4n3ncn4)N
InChi [?]:
InChI=1/C16H14F3N7O2/c1-28-10-4-2-9(3-5-10)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:1,5,7,4,8,22,13,26,6,3,9,21,23,19,12,14,15,16,17,28,27,25,20,10,24,11,18,2/E:(2,3)(4,5)(17,18,19)/rA:28cCOCCCCCCCNNCCCFFFOCNCCCNNCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9s12;s12;s14;s14;s14;s12;s11;d19;s20;d21;s22;s19s23;s24;d25;d23s26;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14F3N7O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.37464 |
Area: | 537.943 |
Solvation: | -5.07395 |
Coulombic: | -82.8228 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 393.324 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.97 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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