Chemical ID: 4749988

COC(=O)c1c(ccs1)Oc2ccc(cc2NC(=O)CCC(=O)O)Cl
Chemical ID:
4749988
Name [?]:
4-[5-chloro-2-[(2-methoxycarbonyl-3-thienyl)oxy]phenyl]amino-4-oxo-butanoic acid
SMILES [?]:
COC(=O)c1c(ccs1)Oc2ccc(cc2NC(=O)CCC(=O)O)Cl
InChi [?]:
InChI=1/C16H14ClNO6S/c1-23-16(22)15-12(6-7-25-15)24-11-3-2-9(17)8-10(11)18-13(19)4-5-14(20)21/h2-3,6-8H,4-5H2,1H3,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,13,12,20,21,7,8,15,14,16,11,6,18,22,5,3,25,17,19,23,24,4,2,10,9/E:(20,21)/rA:25nCOCOCCCCSOCCCCCCNCOCCCOOCl/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s6;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s18;s20;s21;d22;s22;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H14ClNO6S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.0103
Area:580.733
Solvation:-4.50803
Coulombic:-72.6552
Bond Count [?]
All:26
Single:18
Double:8
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:383.804
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.03
LogP (Chemaxon):2.07

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