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Chemical ID: 6755671

c1ccc(cc1)OCC(=O)NC(c2ccc(cc2)Cl)c3cc(c4ccc[nH+]c4c3O)Cl

Chemical ID:

6755671

Name [?]:

N-[(5-chloro-8-hydroxy-1H-quinolin-7-yl)-(4-chlorophenyl)-methyl]-2-phenoxy-acetamide

SMILES [?]:

c1ccc(cc1)OCC(=O)NC(c2ccc(cc2)Cl)c3cc(c4ccc[nH+]c4c3O)Cl

InChi [?]:

InChI=1/C24H18Cl2N2O3/c25-16-10-8-15(9-11-16)22(28-21(29)14-31-17-5-2-1-3-6-17)19-13-20(26)18-7-4-12-27-23(18)24(19)30/h1-13,22,30H,14H2,(H,28,29)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,25,3,5,24,14,18,15,17,26,21,8,13,16,4,23,20,22,9,12,28,29,19,31,27,11,10,30,7/E:(2,3)(5,6)(8,9)(10,11)/rA:31cCCCCCCOCCONCCCCCCCClCCCCCCCN+CCOCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s12;s20;d21;s22;s23;d24;s25;d26;d23s27;d20s28;s29;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉Cl₂N₂O₃₊
All Atoms:	50
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.3559
Area:	676.103
Solvation:	-37.2585
Coulombic:	-38.8232

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	454.325
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.33
LogP (Chemaxon):	5.18

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value