Chemical ID: 5829506

C1CCCN(CC1)C(=O)C=CC(=O)O
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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