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Chemical ID: 4183075

Chemical ID:

4183075

Name [?]:

ethyl 3-(1H-indol-3-yl)isoxazole-4-carboxylate

SMILES [?]:

CCOC(=O)c1conc1c2c[nH]c3c2cccc3

InChi [?]:

InChI=1/C14H12N2O3/c1-2-18-14(17)11-8-19-16-13(11)10-7-15-12-6-4-3-5-9(10)12/h3-8,15H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,17,18,16,19,12,7,15,11,6,14,10,4,13,9,5,3,8/rA:19nCCOCOCCONCCCNCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.05511
Area:	438.008
Solvation:	-2.8951
Coulombic:	-33.9514

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	256.257
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.95
LogP (Chemaxon):	2.93

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value