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Chemical ID: 4778643
Chemical ID:
4778643
Name [?]:
2-[1-(4-pyridylmethylcarbamoylmethyl)cyclohexyl]acetic acid
SMILES [?]:
c1cnccc1CNC(=O)CC2(CCCCC2)CC(=O)O
InChi [?]:
InChI=1/C16H22N2O3/c19-14(18-12-13-4-8-17-9-5-13)10-16(11-15(20)21)6-2-1-3-7-16/h4-5,8-9H,1-3,6-7,10-12H2,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:15,14,16,1,5,13,17,2,4,11,18,7,6,9,19,12,3,8,10,20,21/E:(2,3)(4,5)(6,7)(8,9)(20,21)/rA:21nCCNCCCCNCOCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s6;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: | 9.1826 |
Area: | 489.927 |
Solvation: | -3.06557 |
Coulombic: | -51.477 |
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: | 2.38 |
LogP (Chemaxon): | 0.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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