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Chemical ID: 5709472
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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