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Chemical ID: 5801912
Chemical ID:
5801912
Name [?]:
3-(3,4-dimethoxyphenyl)-2-(5-methyl-1H-benzoimidazol-2-yl)-prop-2-enenitrile
SMILES [?]:
Cc1ccc2c(c1)nc([nH]2)C(=Cc3ccc(c(c3)OC)OC)C#N
InChi [?]:
InChI=1/C19H17N3O2/c1-12-4-6-15-16(8-12)22-19(21-15)14(11-20)9-13-5-7-17(23-2)18(10-13)24-3/h4-10H,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,22,20,3,14,4,15,7,12,18,23,2,13,11,5,6,16,17,9,24,10,8,21,19/rA:24nCCCCCCCNCNCCCCCCCCOCOCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s11;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.91491 |
Area: | 520.538 |
Solvation: | -5.09854 |
Coulombic: | -35.3217 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 319.357 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.18 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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