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Chemical ID: 6022822
Chemical ID:
6022822
Name [?]:
1-[(2-methyl-3-furyl)carbonyl]piperidine-3-carboxylic acid
SMILES [?]:
Cc1c(cco1)C(=O)N2CCCC(C2)C(=O)O
InChi [?]:
InChI=1/C12H15NO4/c1-8-10(4-6-17-8)11(14)13-5-2-3-9(7-13)12(15)16/h4,6,9H,2-3,5,7H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,11,12,4,10,5,14,2,13,3,7,15,9,8,16,17,6/E:(15,16)/rA:17cCCCCCOCONCCCCCCOO/rB:s1;d2;s3;d4;s2s5;s3;d7;s7;s9;s10;s11;s12;s9s13;s13;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.6642 |
Area: | 408.605 |
Solvation: | -3.55092 |
Coulombic: | -48.7363 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 237.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.33 |
LogP (Chemaxon): | 0.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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