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Chemical ID: 6843896

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccccc3F)CC[NH+](C)C)O)C

Chemical ID:

6843896

Name [?]:

2-[3-(2,5-dimethylbenzoyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccccc3F)CC[NH+](C)C)O)C

InChi [?]:

InChI=1/C23H25FN2O3/c1-14-9-10-15(2)17(13-14)21(27)19-20(16-7-5-6-8-18(16)24)26(12-11-25(3)4)23(29)22(19)28/h5-10,13,20,28H,11-12H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,29,26,27,18,19,17,20,3,4,24,23,7,2,5,16,6,21,10,15,8,11,12,22,25,14,9,28,13/E:(3,4)/rA:29cCCCCCCCCOCCCONCCCCCCCFCCN+CCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s21;s14;s23;s24;s25;s25;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆FN₂O₃₊
All Atoms:	55
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.3304
Area:	559.096
Solvation:	-36.3078
Coulombic:	-16.051

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	397.463
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.09
LogP (Chemaxon):	0.79

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