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Chemical ID: 7974682

Chemical ID:

7974682

Name [?]:

4-[[4-(4-bromophenyl)thiazol-2-yl]methoxy]benzoic acid

SMILES [?]:

c1cc(ccc1c2csc(n2)COc3ccc(cc3)C(=O)O)Br

InChi [?]:

InChI=1/C17H12BrNO3S/c18-13-5-1-11(2-6-13)15-10-23-16(19-15)9-22-14-7-3-12(4-8-14)17(20)21/h1-8,10H,9H2,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,5,16,18,2,4,15,19,12,8,6,17,3,14,7,10,20,23,11,21,22,13,9/E:(1,2)(3,4)(5,6)(7,8)(20,21)/rA:23nCCCCCCCCSCNCOCCCCCCCOOBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s3;/rC:-.0168,1.3895,.0097;1.1702,2.0933,.0021;2.3781,1.4176,-.013;2.4023,.0337,-.0212;1.221,-.6796,-.0142;.0021,-.0041,.002;-1.2709,-.7657,.0101;-2.4789,-.1218,.0208;-3.5953,-1.517,.0263;-2.3943,-2.7708,.0143;-1.2746,-2.0896,.0017;-2.59,-4.265,.0133;-2.6415,-4.7396,1.3602;-2.8179,-6.0835,1.2961;-2.9044,-6.713,.0596;-3.0834,-8.0763,-.0099;-3.1783,-8.8276,1.1651;-3.0909,-8.1906,2.4064;-2.9061,-6.8276,2.467;-3.3706,-10.2881,1.0954;-3.4468,-10.8399,.0156;-3.4618,-11.0105,2.2292;4.0007,2.3885,-.0233;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂BrNO₃S
All Atoms:	35
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.35
Area:	554.875
Solvation:	-3.52185
Coulombic:	-42.568

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	390.252
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.53
LogP (Chemaxon):	4.57

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