ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5607589

Chemical ID:

5607589

Name [?]:

3-(1-adamantyl)-1-ethyl-urea

SMILES [?]:

CCNC(=O)NC12CC3CC(C1)CC(C3)C2

InChi [?]:

InChI=1/C13H22N2O/c1-2-14-12(16)15-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H2,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,10,13,15,12,8,16,11,9,14,4,7,3,6,5/E:(3,4,5)(6,7,8)(9,10,11)/rA:16nCCNCONCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;s7s11;s11;s13;s9s14;s7s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₂N₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.36087
Area:	383.52
Solvation:	-1.22713
Coulombic:	-35.8262

Bond Count [?]

All:	18
Single:	17
Double:	1
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	222.327
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.65
LogP (Chemaxon):	1.25

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