Chemical ID: 5709472

C[NH+](C)CCN1C(C(=C(c2ccc(cc2)F)[O-])C(=O)C1=O)c3ccc(cc3)Cl
Chemical ID:
5709472
Name [?]:
[2-(4-chlorophenyl)-1-(2-dimethylammonioethyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-fluorophenyl)-methanolate
SMILES [?]:
C[NH+](C)CCN1C(C(=C(c2ccc(cc2)F)[O-])C(=O)C1=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H20ClFN2O3/c1-24(2)11-12-25-18(13-3-7-15(22)8-4-13)17(20(27)21(25)28)19(26)14-5-9-16(23)10-6-14/h3-10,18,26H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,23,27,11,15,24,26,12,14,4,5,22,10,25,13,8,7,9,18,20,28,16,2,6,17,19,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28cCN+CCCNCCCCCCCCCFO-COCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s9;s8;d18;s6s18;d20;s7;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20ClFN2O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:-41.2745
Area:571.752
Solvation:-55.5683
Coulombic:-8.87173
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:402.846
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.19
LogP (Chemaxon):-0.35

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Descriptor Annotations

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