ChemDB: Chemical Search
Download
Chemical ID: 4173997
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|