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Chemical ID: 6401574

Chemical ID:

6401574

Name [?]:

3-cyclohexyl-1-(4-nitrophenyl)-urea

SMILES [?]:

c1cc(ccc1NC(=O)NC2CCCCC2)[N+](=O)[O-]

InChi [?]:

InChI=1/C13H17N3O3/c17-13(14-10-4-2-1-3-5-10)15-11-6-8-12(9-7-11)16(18)19/h6-10H,1-5H2,(H2,14,15,17)

InChi Info:

AuxInfo=1/1/N:14,13,15,12,16,1,5,2,4,11,6,3,8,10,7,17,9,18,19/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:16.5/rA:19nCCCCCCNCONCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;s11s15;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇N₃O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	4.44326
Area:	456.87
Solvation:	-6.97849
Coulombic:	-46.6457

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	263.293
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.51
LogP (Chemaxon):	2.89

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value