Chemical ID: 6317895

c1ccc(cc1)C(=O)C2(C(c3ccccc3O2)O)Cn4cncn4
Chemical ID:
6317895
Name [?]:
[3-hydroxy-2-(1,2,4-triazol-1-ylmethyl)-3H-benzofuran-2-yl]-phenyl-methanone
SMILES [?]:
c1ccc(cc1)C(=O)C2(C(c3ccccc3O2)O)Cn4cncn4
InChi [?]:
InChI=1/C18H15N3O3/c22-16(13-6-2-1-3-7-13)18(10-21-12-19-11-20-21)17(23)14-8-4-5-9-15(14)24-18/h1-9,11-12,17,23H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,14,3,5,12,15,19,23,21,4,11,16,7,10,9,22,24,20,8,18,17/E:(2,3)(6,7)/rA:24cCCCCCCCOCCCCCCCCOOCNCNCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9s16;s10;s9;s19;s20;d21;s22;s20d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15N3O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:8.06241
Area:468.379
Solvation:-3.64705
Coulombic:-47.6633
Bond Count [?]
All:27
Single:18
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:321.33
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.09
LogP (Chemaxon):1.6

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Descriptor Annotations

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