ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4980329

Chemical ID:

4980329

Name [?]:

3-(5-isopropyl-2-methoxy-phenyl)isoxazol-5-amine

SMILES [?]:

CC(C)c1ccc(c(c1)c2cc(on2)N)OC

InChi [?]:

InChI=1/C13H16N2O2/c1-8(2)9-4-5-12(16-3)10(6-9)11-7-13(14)17-15-11/h4-8H,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,17,5,6,9,11,2,4,8,10,7,12,15,14,16,13/E:(1,2)/rA:17nCCCCCCCCCCCCONNOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s12;d10s13;s12;s7;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₂O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.03746
Area:	418.627
Solvation:	-2.42822
Coulombic:	-30.1034

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	232.278
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.6
LogP (Chemaxon):	2.74

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