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Chemical ID: 7213605
Chemical ID:
7213605
Name [?]:
(4-chloro-2,5-dimethyl-pyrazol-3-yl)-[4-[(2-chloro-6-fluoro-phenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-methanone
SMILES [?]:
Cc1c(c(n(n1)C)C(=O)N2CC[NH+](CC2)Cc3c(cccc3Cl)F)Cl
InChi [?]:
InChI=1/C17H19Cl2FN4O/c1-11-15(19)16(22(2)21-11)17(25)24-8-6-23(7-9-24)10-12-13(18)4-3-5-14(12)20/h3-5H,6-10H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,7,20,21,19,12,14,11,15,16,2,17,22,18,3,4,8,23,25,24,6,5,13,10,9/E:(6,7)(8,9)/rA:25nCCCCNNCCONCCN+CCCCCCCCCClFCl/rB:s1;s2;d3;s4;d2s5;s5;s4;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s22;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20Cl2FN4O+ |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.6294 |
Area: | 554.939 |
Solvation: | -32.5029 |
Coulombic: | 5.17094 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 386.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.98 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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