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Chemical ID: 6755668

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

Chemical ID:

6755668

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C24H18ClN3O5/c25-20-13-19(24(30)23-18(20)7-4-12-26-23)22(15-8-10-16(11-9-15)28(31)32)27-21(29)14-33-17-5-2-1-3-6-17/h1-13,22,30H,14H2,(H,27,29)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,27,3,5,26,14,18,15,17,28,23,8,13,16,4,25,22,24,9,12,30,31,33,29,11,19,10,32,20,21,7/E:(2,3)(5,6)(8,9)(10,11)(31,32)/CRV:28.5/rA:33cCCCCCCOCCONCCCCCCCN+OO-CCCCCCCN+CCOCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s12;s22;d23;s24;s25;d26;s27;d28;d25s29;d22s30;s31;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉ClN₃O₅₊
All Atoms:	52
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-27.1165
Area:	691.425
Solvation:	-44.4021
Coulombic:	-47.6972

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	464.878
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.48
LogP (Chemaxon):	4.62

Name Annotations

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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