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Chemical ID: 6664404

Chemical ID:

6664404

Name [?]:

1-butyl-3-(3-chloro-4-methyl-phenyl)-urea

SMILES [?]:

CCCCNC(=O)Nc1ccc(c(c1)Cl)C

InChi [?]:

InChI=1/C12H17ClN2O/c1-3-4-7-14-12(16)15-10-6-5-9(2)11(13)8-10/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,16,2,3,11,10,4,14,12,9,13,6,15,5,8,7/rA:16nCCCCNCONCCCCCCClC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;s12;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇ClN₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	9.63934
Area:	447.516
Solvation:	-1.54857
Coulombic:	-36.1317

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	240.729
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.11
LogP (Chemaxon):	3.54

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