Chemical ID: 4780780

c1ccc(cc1)CN(Cc2cccs2)C(=O)CCC(=O)O
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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