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Chemical ID: 7090105

Chemical ID:

7090105

Name [?]:

methyl 3-amino-5-(3-phenylisoxazol-5-yl)-thiophene-2-carboxylate

SMILES [?]:

COC(=O)c1c(cc(s1)c2cc(no2)c3ccccc3)N

InChi [?]:

InChI=1/C15H12N2O3S/c1-19-15(18)14-10(16)7-13(21-14)12-8-11(17-20-12)9-5-3-2-4-6-9/h2-8H,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,17,19,16,20,7,11,15,6,12,10,8,5,3,21,13,4,2,14,9/E:(3,4)(5,6)/rA:21nCOCOCCCCSCCCNOCCCCCCN/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s8;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂N₂O₃S
All Atoms:	33
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.58703
Area:	495.941
Solvation:	-2.81149
Coulombic:	-42.1729

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	300.333
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.04
LogP (Chemaxon):	2.66

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