ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4037491

Chemical ID:

4037491

Name [?]:

3-(3,4-dimethylphenyl)-1,1-diethyl-urea

SMILES [?]:

CCN(CC)C(=O)Nc1ccc(c(c1)C)C

InChi [?]:

InChI=1/C13H20N2O/c1-5-15(6-2)13(16)14-12-8-7-10(3)11(4)9-12/h7-9H,5-6H2,1-4H3,(H,14,16)

InChi Info:

AuxInfo=1/1/N:1,5,16,15,2,4,11,10,14,12,13,9,6,8,3,7/E:(1,2)(5,6)/rA:16nCCNCCCONCCCCCCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;s12;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀N₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.88304
Area:	422.195
Solvation:	-1.67184
Coulombic:	-30.7414

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	220.311
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.78
LogP (Chemaxon):	3.21

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