ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7156473

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OC)c3ccc(cc3)F

Chemical ID:

7156473

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OC)c3ccc(cc3)F

InChi [?]:

InChI=1/C25H29FN2O4/c1-5-27(6-2)13-14-28-22(17-7-10-19(26)11-8-17)21(24(30)25(28)31)23(29)18-9-12-20(32-4)16(3)15-18/h7-12,15,22,30H,5-6,13-14H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,23,25,2,4,27,31,18,28,30,19,6,7,22,21,26,17,29,20,10,9,15,11,12,32,3,8,16,14,13,24/E:(1,2)(5,6)(7,8)(10,11)/rA:32cCCN+CCCCNCCCCOOCOCCCCCCCOCCCCCCCF/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s20;s24;s9;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀FN₂O₄₊
All Atoms:	62
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.9997
Area:	651.09
Solvation:	-37.2769
Coulombic:	-21.8773

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	441.515
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.2
LogP (Chemaxon):	0.64

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value