Chemical ID: 4173997

CC(C)Oc1ccccc1C=C(C#N)c2[nH]c3ccccc3n2
Chemical ID:
4173997
Name [?]:
2-(1H-benzoimidazol-2-yl)-3-(2-isopropoxyphenyl)-prop-2-enenitrile
SMILES [?]:
CC(C)Oc1ccccc1C=C(C#N)c2[nH]c3ccccc3n2
InChi [?]:
InChI=1/C19H17N3O/c1-13(2)23-18-10-6-3-7-14(18)11-15(12-20)19-21-16-8-4-5-9-17(16)22-19/h3-11,13H,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,8,19,20,7,9,18,21,6,11,13,2,10,12,17,22,5,15,14,16,23,4/E:(1,2)(4,5)(8,9)(16,17)(21,22)/rA:23nCCCOCCCCCCCCCNCNCCCCCCN/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;t13;s12;s15;s16;s17;d18;s19;d20;d17s21;d15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17N3O
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.4719
Area:519.965
Solvation:-2.52722
Coulombic:-30.5014
Bond Count [?]
All:25
Single:16
Double:8
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:303.358
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.98
LogP (Chemaxon):4.5

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