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Chemical ID: 5837873
Chemical ID:
5837873
Name [?]:
5-oxo-5-phenethylamino-pentanoic acid
SMILES [?]:
c1ccc(cc1)CCNC(=O)CCCC(=O)O
InChi [?]:
InChI=1/C13H17NO3/c15-12(7-4-8-13(16)17)14-10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,3,5,12,14,7,8,4,10,15,9,11,16,17/E:(2,3)(5,6)(16,17)/rA:17nCCCCCCCCNCOCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.9887 |
Area: | 461.463 |
Solvation: | -3.54786 |
Coulombic: | -46.4651 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 235.279 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.31 |
LogP (Chemaxon): | 1.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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