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Chemical ID: 4780780
Chemical ID:
4780780
Name [?]:
4-(benzyl-(2-thienylmethyl)amino)-4-oxo-butanoic acid
SMILES [?]:
c1ccc(cc1)CN(Cc2cccs2)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C16H17NO3S/c18-15(8-9-16(19)20)17(12-14-7-4-10-21-14)11-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,3,5,11,17,18,13,7,9,4,10,15,19,8,16,20,21,14/E:(2,3)(5,6)(19,20)/rA:21nCCCCCCCNCCCCCSCOCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;s10s13;s8;d15;s15;s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.43585 |
Area: | 506.447 |
Solvation: | -3.22532 |
Coulombic: | -43.2466 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 303.377 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.7 |
LogP (Chemaxon): | 2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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