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Chemical ID: 5871702

Chemical ID:

5871702

Name [?]:

methyl 2-(2-butylbenzooxazol-5-yl)acetate

SMILES [?]:

CCCCc1nc2cc(ccc2o1)CC(=O)OC

InChi [?]:

InChI=1/C14H17NO3/c1-3-4-5-13-15-11-8-10(9-14(16)17-2)6-7-12(11)18-13/h6-8H,3-5,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,3,4,10,11,8,14,9,7,12,5,15,6,16,17,13/rA:18nCCCCCNCCCCCCOCCOOC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;s5s12;s9;s14;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇NO₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.70755
Area:	461.952
Solvation:	-2.84126
Coulombic:	-31.9941

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	247.29
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.58
LogP (Chemaxon):	3.09

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