Chemical ID: 5801912

Cc1ccc2c(c1)nc([nH]2)C(=Cc3ccc(c(c3)OC)OC)C#N
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

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