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Chemical ID: 7160079

c1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccncc3)CC[NH+]4CCOCC4)O)Cl

Chemical ID:

7160079

Name [?]:

4-(4-chlorobenzoyl)-3-hydroxy-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5-(4-pyridyl)-5H-pyrrol-2-one

SMILES [?]:

c1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccncc3)CC[NH+]4CCOCC4)O)Cl

InChi [?]:

InChI=1/C22H22ClN3O4/c23-17-3-1-16(2-4-17)20(27)18-19(15-5-7-24-8-6-15)26(22(29)21(18)28)10-9-25-11-13-30-14-12-25/h1-8,19,28H,9-14H2/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,16,20,17,19,22,21,24,28,25,27,15,6,3,9,14,7,10,11,30,18,23,13,8,29,12,26/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/rA:30cCCCCCCCOCCCONCCCCNCCCCN+CCOCCOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;d9;s10;d11;s11;s9s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;s23;s24;s25;s26;s23s27;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃ClN₃O₄₊
All Atoms:	53
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.7463
Area:	634.598
Solvation:	-38.6112
Coulombic:	-20.3481

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	428.889
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.02
LogP (Chemaxon):	-0.6

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