ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7513973

COc1ccc(cc1OC)CC(=O)Nc2ccc(cc2)c3[nH]c4ccccc4n3

Chemical ID:

7513973

Name [?]:

N-[4-(1H-benzoimidazol-2-yl)phenyl]-2-(3,4-dimethoxyphenyl)-acetamide

SMILES [?]:

COc1ccc(cc1OC)CC(=O)Nc2ccc(cc2)c3[nH]c4ccccc4n3

InChi [?]:

InChI=1/C23H21N3O3/c1-28-20-12-7-15(13-21(20)29-2)14-22(27)24-17-10-8-16(9-11-17)23-25-18-5-3-4-6-19(18)26-23/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,10,25,26,24,27,5,17,19,16,20,4,7,11,6,18,15,23,28,3,8,12,21,14,22,29,13,2,9/E:(3,4)(5,6)(8,9)(10,11)(18,19)(25,26)/rA:29nCOCCCCCCOCCCONCCCCCCCNCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;d24;s25;d26;d23s27;d21s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₃
All Atoms:	50
Heavy Atoms:	29
Chiral Atoms:	None

ZAP Information [?]

Total:	8.68312
Area:	619.304
Solvation:	-6.79947
Coulombic:	-51.415

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.61
LogP (Chemaxon):	None

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