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Chemical ID: 6124572
Chemical ID:
6124572
Name [?]:
2-(3-amino-4,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILES [?]:
c1cc(ccc1C2=NN(C(C2)(C(F)(F)F)O)c3nc(cc4n3ncn4)N)Cl
InChi [?]:
InChI=1/C15H11ClF3N7O/c16-9-3-1-8(2-4-9)10-6-14(27,15(17,18)19)26(24-10)13-23-11(20)5-12-21-7-22-25(12)13/h1-5,7,27H,6,20H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,20,11,24,6,3,7,19,21,17,10,12,27,13,14,15,26,25,23,18,8,22,9,16/E:(1,2)(3,4)(17,18,19)/rA:27cCCCCCCCNNCCCFFFOCNCCCNNCNNCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7s10;s10;s12;s12;s12;s10;s9;d17;s18;d19;s20;s17s21;s22;d23;d21s24;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11ClF3N7O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.63385 |
Area: | 536.904 |
Solvation: | -3.78874 |
Coulombic: | -76.6992 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 397.742 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.68 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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