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Chemical ID: 5837499
Chemical ID:
5837499
Name [?]:
4-oxo-4-phenethylamino-butanoic acid
SMILES [?]:
c1ccc(cc1)CCNC(=O)CCC(=O)O
InChi [?]:
InChI=1/C12H15NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,13,7,8,4,10,14,9,11,15,16/E:(2,3)(4,5)(15,16)/rA:16nCCCCCCCCNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.96169 |
Area: | 434.709 |
Solvation: | -2.90603 |
Coulombic: | -46.5944 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 221.252 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.95 |
LogP (Chemaxon): | 1.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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