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Chemical ID: 7160321

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccc(c(c3)Cl)Cl

Chemical ID:

7160321

Name [?]:

2-[2-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C23H23Cl2FN2O3/c1-3-27(4-2)11-12-28-20(15-7-10-17(24)18(25)13-15)19(22(30)23(28)31)21(29)14-5-8-16(26)9-6-14/h5-10,13,20,30H,3-4,11-12H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,18,22,25,19,21,26,6,7,29,17,24,20,27,28,10,9,15,11,12,31,30,23,3,8,16,14,13/E:(1,2)(3,4)(5,6)(8,9)/rA:31cCCN+CCCCNCCCCOOCOCCCCCCFCCCCCCClCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄Cl₂FN₂O₃₊
All Atoms:	55
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.0729
Area:	654.356
Solvation:	-36.4318
Coulombic:	-15.4087

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	466.352
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.3
LogP (Chemaxon):	1.43

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