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Chemical ID: 4544797
Chemical ID:
4544797
Name [?]:
2-[4-[2-(1H-benzoimidazol-2-yl)-2-cyano-vinyl]phenoxy]acetamide
SMILES [?]:
c1ccc2c(c1)[nH]c(n2)C(=Cc3ccc(cc3)OCC(=O)N)C#N
InChi [?]:
InChI=1/C18H14N4O2/c19-10-13(18-21-15-3-1-2-4-16(15)22-18)9-12-5-7-14(8-6-12)24-11-17(20)23/h1-9H,11H2,(H2,20,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,13,17,14,16,11,23,19,12,10,15,5,4,20,8,24,22,7,9,21,18/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)/rA:24nCCCCCCNCNCCCCCCCCOCCONCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s20;s10;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N4O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.23774 |
Area: | 525.87 |
Solvation: | -4.909 |
Coulombic: | -53.4914 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 318.33 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.75 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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