ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6511484

Chemical ID:

6511484

Name [?]:

2-phenyliminohexahydropyrimidine-4,6-dione

SMILES [?]:

c1ccc(cc1)N=C2NC(=O)CC(=O)N2

InChi [?]:

InChI=1/C10H9N3O2/c14-8-6-9(15)13-10(12-8)11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,12,13,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,12,4,10,13,8,7,9,15,11,14/E:(2,3)(4,5)(8,9)(12,13)(14,15)/rA:15nCCCCCCNCNCOCCON/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s10;s12;d13;s8s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₉N₃O₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	6.48299
Area:	365.401
Solvation:	-2.65205
Coulombic:	-45.0612

Bond Count [?]

All:	16
Single:	10
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	203.197
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.03
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