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Chemical ID: 4749988
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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