Chemical ID: 4801419

CN(CCC#N)C(=O)C1C2CC(C1C(=O)O)C=C2
Chemical ID:
4801419
Name [?]:
6-(2-cyanoethyl-methyl-carbamoyl)bicyclo[2.2.1]hept-2-ene-5-carboxylic acid
SMILES [?]:
CN(CCC#N)C(=O)C1C2CC(C1C(=O)O)C=C2
InChi [?]:
InChI=1/C13H16N2O3/c1-15(6-2-5-14)12(16)10-8-3-4-9(7-8)11(10)13(17)18/h3-4,8-11H,2,6-7H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,4,18,17,5,3,11,10,12,9,13,7,14,6,2,8,15,16/E:(17,18)/rA:18cCNCCCNCOCCCCCCOOCC/rB:s1;s2;s3;s4;t5;s2;d7;s7;s9;s10;s11;s9s12;s13;d14;s14;s12;s10d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16N2O3
All Atoms:18
Heavy Atoms:18
Chiral Atoms:4
ZAP Information [?]
Total:6.80716
Area:422.357
Solvation:-3.75177
Coulombic:-43.4516
Bond Count [?]
All:19
Single:15
Double:3
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:248.278
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:-0.16
LogP (Chemaxon):0.23

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