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Chemical ID: 7177144
Chemical ID:
7177144
Name [?]:
5-oxo-1-sec-butyl-pyrrolidine-3-carboxylic acid
SMILES [?]:
CCC(C)N1CC(CC1=O)C(=O)O
InChi [?]:
InChI=1/C9H15NO3/c1-3-6(2)10-5-7(9(12)13)4-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,4,2,8,6,3,7,9,11,5,10,12,13/E:(12,13)/rA:13cCCCCNCCCCOCOO/rB:s1;s2;s3;s3;s5;s6;s7;s5s8;d9;s7;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H15NO3 |
All Atoms: | 28 |
Heavy Atoms: | 13 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.19953 |
Area: | 354.136 |
Solvation: | -2.65387 |
Coulombic: | -40.4944 |
Bond Count [?]
All: | 13 |
Single: | 11 |
Double: | 2 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 185.22 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.12 |
LogP (Chemaxon): | 0.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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