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Chemical ID: 5806712
Chemical ID:
5806712
Name [?]:
3-(3-hydroxy-4-methoxy-phenyl)-2-(5-methyl-3H-benzoimidazol-2-yl)-prop-2-enenitrile
SMILES [?]:
Cc1ccc2c(c1)[nH]c(n2)C(=Cc3ccc(c(c3)O)OC)C#N
InChi [?]:
InChI=1/C18H15N3O2/c1-11-3-5-14-15(7-11)21-18(20-14)13(10-19)8-12-4-6-17(23-2)16(22)9-12/h3-9,22H,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,21,3,14,4,15,7,12,18,22,2,13,11,5,6,17,16,9,23,10,8,19,20/rA:23nCCCCCCCNCNCCCCCCCCOOCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s16;s20;s11;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.2867 |
Area: | 499.547 |
Solvation: | -4.20198 |
Coulombic: | -44.5452 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 305.331 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.13 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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