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Chemical ID: 5645966
Chemical ID:
5645966
Name [?]:
4-(1-methyl-2-phenyl-ethyl)amino-4-oxo-butanoic acid
SMILES [?]:
CC(Cc1ccccc1)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C13H17NO3/c1-10(9-11-5-3-2-4-6-11)14-12(15)7-8-13(16)17/h2-6,10H,7-9H2,1H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,7,6,8,5,9,13,14,3,2,4,11,15,10,12,16,17/E:(3,4)(5,6)(16,17)/rA:17cCCCCCCCCCNCOCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;s10;d11;s11;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.19008 |
Area: | 443.484 |
Solvation: | -2.89702 |
Coulombic: | -46.598 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 235.279 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.41 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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