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Chemical ID: 4121383
Chemical ID:
4121383
Name [?]:
5-[2-(3,4-dimethoxyphenyl)ethylamino]-5-oxo-pentanoic acid
SMILES [?]:
COc1ccc(cc1OC)CCNC(=O)CCCC(=O)O
InChi [?]:
InChI=1/C15H21NO5/c1-20-12-7-6-11(10-13(12)21-2)8-9-16-14(17)4-3-5-15(18)19/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,10,17,16,18,5,4,11,12,7,6,3,8,14,19,13,15,20,21,2,9/E:(18,19)/rA:21nCOCCCCCCOCCCNCOCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21NO5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.30546 |
Area: | 535.389 |
Solvation: | -7.07927 |
Coulombic: | -58.8548 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 295.331 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.87 |
LogP (Chemaxon): | 0.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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