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Chemical ID: 7206996

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OCC=C)c3ccccc3F

Chemical ID:

7206996

Name [?]:

2-[3-(4-allyloxy-2-methyl-benzoyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OCC=C)c3ccccc3F

InChi [?]:

InChI=1/C27H31FN2O4/c1-5-16-34-19-12-13-20(18(4)17-19)25(31)23-24(21-10-8-9-11-22(21)28)30(27(33)26(23)32)15-14-29(6-2)7-3/h5,8-13,17,24,32H,1,6-7,14-16H2,2-4H3/p+1

InChi Info:

AuxInfo=1/1/N:27,1,5,23,26,2,4,30,31,29,32,19,18,6,7,25,21,22,20,17,28,33,10,9,15,11,12,34,3,8,16,14,13,24/E:(2,3)(6,7)/rA:34cCCN+CCCCNCCCCOOCOCCCCCCCOCCCCCCCCCF/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;s24;s25;d26;s9;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂FN₂O₄₊
All Atoms:	66
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.3258
Area:	654.775
Solvation:	-35.6952
Coulombic:	-25.1693

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	467.552
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.03
LogP (Chemaxon):	1.38

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