ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4172834

Chemical ID:

4172834

Name [?]:

benzyl 1-tert-butylaziridine-2-carboxylate

SMILES [?]:

CC(C)(C)N1CC1C(=O)OCc2ccccc2

InChi [?]:

InChI=1/C14H19NO2/c1-14(2,3)15-9-12(15)13(16)17-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,15,14,16,13,17,6,11,12,7,8,2,5,9,10/E:(1,2,3)(5,6)(7,8)/rA:17cCCCCNCCCOOCCCCCCC/rB:s1;s2;s2;s2;s5;s5s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₉NO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	2

ZAP Information [?]

Total:	8.4782
Area:	417.749
Solvation:	-1.96553
Coulombic:	-26.169

Bond Count [?]

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

Chemical Properties

Molecular Weight:	233.306
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.67
LogP (Chemaxon):	2.36

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