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Chemical ID: 7150667
Chemical ID:
7150667
Name [?]:
2-[4-[(4-chlorophenyl)-hydroxy-methylene]-2,3-dioxo-5-phenyl-pyrrolidin-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCN1C(C(=C(c2ccc(cc2)Cl)O)C(=O)C1=O)c3ccccc3
InChi [?]:
InChI=1/C21H21ClN2O3/c1-23(2)12-13-24-18(14-6-4-3-5-7-14)17(20(26)21(24)27)19(25)15-8-10-16(22)11-9-15/h3-11,18,25H,12-13H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,25,24,26,23,27,11,15,12,14,4,5,22,10,13,8,7,9,18,20,16,2,6,17,19,21/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:27cCN+CCCNCCCCCCCCCClOCOCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN2O3+ |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.5301 |
Area: | 594.997 |
Solvation: | -37.405 |
Coulombic: | -12.3347 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 385.864 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.03 |
LogP (Chemaxon): | -0.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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