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Chemical ID: 6354651
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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