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Chemical ID: 4801419
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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