Chemical ID: 6354651

CCCCNC(=O)C=CC(=O)O
Chemical ID:
6354651
Name [?]:
4-butylamino-4-oxo-but-2-enoic acid
SMILES [?]:
CCCCNC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C8H13NO3/c1-2-3-6-9-7(10)4-5-8(11)12/h4-5H,2-3,6H2,1H3,(H,9,10)(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,3,8,9,4,6,10,5,7,11,12/E:(11,12)/rA:12nCCCCNCOCCCOO/rB:s1;s2;s3;s4;s5;d6;s6;w8;s9;d10;s10;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H13NO3
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:5.69836
Area:360.219
Solvation:-3.3071
Coulombic:-46.563
Bond Count [?]
All:11
Single:8
Double:3
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:171.194
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:0.72
LogP (Chemaxon):0.63

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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