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Chemical ID: 5147273
Chemical ID:
5147273
Name [?]:
1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILES [?]:
c1ccc(c(c1)C(=O)N2CCCC2C(=O)[O-])Cl
InChi [?]:
InChI=1/C12H12ClNO3/c13-9-5-2-1-4-8(9)11(15)14-7-3-6-10(14)12(16)17/h1-2,4-5,10H,3,6-7H2,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,11,6,3,12,10,5,4,13,7,14,17,9,8,15,16/E:(16,17)/rA:17cCCCCCCCONCCCCCOO-Cl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s9s12;s13;d14;s14;s4;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11ClNO3- |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -35.6513 |
Area: | 404.49 |
Solvation: | -45.7635 |
Coulombic: | -13.9216 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 252.673 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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