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Chemical ID: 4808642
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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