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Chemical ID: 5761206

Chemical ID:

5761206

Name [?]:

4-(4-bromophenyl)-4-oxo-2-(2-thienylmethylamino)butanoic acid

SMILES [?]:

c1cc(sc1)CNC(CC(=O)c2ccc(cc2)Br)C(=O)O

InChi [?]:

InChI=1/C15H14BrNO3S/c16-11-5-3-10(4-6-11)14(18)8-13(15(19)20)17-9-12-2-1-7-21-12/h1-7,13,17H,8-9H2,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,2,13,17,14,16,5,9,6,12,15,3,8,10,19,18,7,11,20,21,4/E:(3,4)(5,6)(19,20)/rA:21cCCCSCCNCCCOCCCCCCBrCOO/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s8;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄BrNO₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	9.42046
Area:	523.994
Solvation:	-3.67938
Coulombic:	-44.3743

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	368.247
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.36
LogP (Chemaxon):	0.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value