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Chemical ID: 4806834

Chemical ID:

4806834

Name [?]:

methyl [5-[(4-bromophenoxy)methyl]-1,3,4-thiadiazol-2-yl]aminoformate

SMILES [?]:

COC(=O)Nc1nnc(s1)COc2ccc(cc2)Br

InChi [?]:

InChI=1/C11H10BrN3O3S/c1-17-11(16)13-10-15-14-9(19-10)6-18-8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H,13,15,16)

InChi Info:

AuxInfo=1/1/N:1,15,17,14,18,11,16,13,9,6,3,19,5,8,7,4,2,12,10/E:(2,3)(4,5)/rA:19nCOCONCNNCSCOCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀BrN₃O₃S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.5028
Area:	492.023
Solvation:	-3.79778
Coulombic:	-44.7502

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	344.186
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.15
LogP (Chemaxon):	2.5

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value