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Chemical ID: 5829506
Chemical ID:
5829506
Name [?]:
4-azepan-1-yl-4-oxo-but-2-enoic acid
SMILES [?]:
C1CCCN(CC1)C(=O)C=CC(=O)O
InChi [?]:
InChI=1/C10H15NO3/c12-9(5-6-10(13)14)11-7-3-1-2-4-8-11/h5-6H,1-4,7-8H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,7,3,10,11,6,4,8,12,5,9,13,14/E:(1,2)(3,4)(7,8)(13,14)/rA:14nCCCCNCCCOCCCOO/rB:s1;s2;s3;s4;s5;s1s6;s5;d8;s8;w10;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H15NO3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.56464 |
Area: | 356.665 |
Solvation: | -3.35198 |
Coulombic: | -41.7268 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 197.231 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.74 |
LogP (Chemaxon): | 0.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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