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Chemical ID: 7130107

Cc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3)F

Chemical ID:

7130107

Name [?]:

3-[4-(4-fluorobenzoyl)-3-hydroxy-2-oxo-5-(p-tolyl)-5H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

Cc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3)F

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,18,19,15,3,7,4,6,24,28,25,27,16,14,2,5,23,26,9,8,21,10,11,29,17,13,22,20,12/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:29cCCCCCCCCCCCONCCCN+CCOCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s8s11;s13;s14;s15;s16;s17;s17;s10;s9;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-21.7152
Area:	600.176
Solvation:	-36.7195
Coulombic:	-16.6037

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	397.463
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.01
LogP (Chemaxon):	-0.01

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

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

Chemical Mix	Source	External ID	Descriptor	Value