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Chemical ID: 6721189
Chemical ID:
6721189
Name [?]:
4-(2-methylcyclohexyl)amino-4-oxo-but-2-enoate
SMILES [?]:
CC1CCCCC1NC(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C11H17NO3/c1-8-4-2-3-5-9(8)12-10(13)6-7-11(14)15/h6-9H,2-5H2,1H3,(H,12,13)(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,11,12,2,7,9,13,8,10,14,15/E:(14,15)/rA:15cCCCCCCCNCOCCCOO-/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;d9;s9;w11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H16NO3- |
All Atoms: | 31 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -33.1669 |
Area: | 404.613 |
Solvation: | -43.2823 |
Coulombic: | -22.6493 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 210.25 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.02 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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