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Chemical ID: 5240332
Chemical ID:
5240332
Name [?]:
1-(4-chlorobenzoyl)pyrrolidine-2-carboxylic acid
SMILES [?]:
c1cc(ccc1C(=O)N2CCCC2C(=O)O)Cl
InChi [?]:
InChI=1/C12H12ClNO3/c13-9-5-3-8(4-6-9)11(15)14-7-1-2-10(14)12(16)17/h3-6,10H,1-2,7H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:11,12,1,5,2,4,10,6,3,13,7,14,17,9,8,15,16/E:(3,4)(5,6)(16,17)/rA:17cCCCCCCCONCCCCCOOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s9s12;s13;d14;s14;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12ClNO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.44583 |
Area: | 417.708 |
Solvation: | -2.99686 |
Coulombic: | -44.922 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 253.681 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.18 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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