Chemical ID: 4808642

CN(CCC#N)C(=O)C1CCCCC1C(=O)O
Chemical ID:
4808642
Name [?]:
2-(2-cyanoethyl-methyl-carbamoyl)cyclohexane-1-carboxylic acid
SMILES [?]:
CN(CCC#N)C(=O)C1CCCCC1C(=O)O
InChi [?]:
InChI=1/C12H18N2O3/c1-14(8-4-7-13)11(15)9-5-2-3-6-10(9)12(16)17/h9-10H,2-6,8H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,11,12,4,10,13,5,3,9,14,7,15,6,2,8,16,17/E:(16,17)/rA:17cCNCCCNCOCCCCCCCOO/rB:s1;s2;s3;s4;t5;s2;d7;s7;s9;s10;s11;s12;s9s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H18N2O3
All Atoms:17
Heavy Atoms:17
Chiral Atoms:2
ZAP Information [?]
Total:6.5745
Area:418.399
Solvation:-3.88547
Coulombic:-42.7307
Bond Count [?]
All:17
Single:14
Double:2
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:238.283
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:0.26
LogP (Chemaxon):0.73

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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