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Chemical ID: 5672028

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

Chemical ID:

5672028

Name [?]:

[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(p-tolyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)-methanolate

SMILES [?]:

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

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/h5-12,20,27H,4,13-14H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,28,29,25,3,7,4,6,12,16,13,15,26,24,2,5,11,14,9,8,10,19,21,17,27,23,18,20,22/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:29cCCCCCCCCCCCCCCCCFO-COCONCCCN+CC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s10;s9;d19;s19;d21;s8s21;s23;s24;s25;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅FN₂O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.1692
Area:	604.634
Solvation:	-58.285
Coulombic:	-6.52735

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	396.455
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.36
LogP (Chemaxon):	-0.7

Name Annotations

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

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