ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4540731

Chemical ID:

4540731

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-2-methyl-butanamide

SMILES [?]:

CCC(C)C(=O)NCc1ccc2c(c1)OCO2

InChi [?]:

InChI=1/C13H17NO3/c1-3-9(2)13(15)14-7-10-4-5-11-12(6-10)17-8-16-11/h4-6,9H,3,7-8H2,1-2H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,4,2,10,11,14,8,16,3,9,12,13,5,7,6,17,15/rA:17cCCCCCONCCCCCCCOCO/rB:s1;s2;s3;s3;d5;s5;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇NO₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.65495
Area:	434.767
Solvation:	-3.21421
Coulombic:	-37.8495

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	235.279
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.29
LogP (Chemaxon):	2.26

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