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Chemical ID: 5000801
Chemical ID:
5000801
Name [?]:
1-(5-phenyl-2H-pyrazol-3-yl)benzoimidazole
SMILES [?]:
c1ccc(cc1)c2cc([nH]n2)n3cnc4c3cccc4
InChi [?]:
InChI=1/C16H12N4/c1-2-6-12(7-3-1)14-10-16(19-18-14)20-11-17-13-8-4-5-9-15(13)20/h1-11H,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,18,3,5,20,17,8,13,4,15,7,16,9,14,11,10,12/E:(2,3)(6,7)/rA:20nCCCCCCCCCNNNCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;d13;s14;s12s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87602 |
Area: | 448.998 |
Solvation: | -2.34892 |
Coulombic: | -23.1195 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 260.293 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.31 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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