ChemDB: Chemical Search
Download
Chemical ID: 4778676
Chemical ID:
4778676
Name [?]:
2-[1-(2-pyridylmethylcarbamoylmethyl)cyclohexyl]acetic acid
SMILES [?]:
c1ccnc(c1)CNC(=O)CC2(CCCCC2)CC(=O)O
InChi [?]:
InChI=1/C16H22N2O3/c19-14(18-12-13-6-2-5-9-17-13)10-16(11-15(20)21)7-3-1-4-8-16/h2,5-6,9H,1,3-4,7-8,10-12H2,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:15,1,14,16,2,6,13,17,3,11,18,7,5,9,19,12,4,8,10,20,21/E:(3,4)(7,8)(20,21)/rA:21nCCCNCCCNCOCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s12;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.28894 |
Area: | 490.225 |
Solvation: | -2.96669 |
Coulombic: | -52.024 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 290.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.47 |
LogP (Chemaxon): | 0.77 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|