ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5567993

Chemical ID:

5567993

Name [?]:

1-(5-acetyl-2,4-diamino-phenyl)ethanone

SMILES [?]:

CC(=O)c1cc(c(cc1N)N)C(=O)C

InChi [?]:

InChI=1/C10H12N2O2/c1-5(13)7-3-8(6(2)14)10(12)4-9(7)11/h3-4H,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,5,8,2,12,4,6,9,7,10,11,3,13/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:14nCCOCCCCCCNNCOC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s9;s7;s6;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₂N₂O₂
All Atoms:	14
Heavy Atoms:	14
Chiral Atoms:	0

ZAP Information [?]

Total:	5.37428
Area:	354.494
Solvation:	-3.48808
Coulombic:	-45.9185

Bond Count [?]

All:	14
Single:	9
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	192.215
H-Bond Donors:	4
H-Bond Acceptors:	4
XLogP:	0.93
LogP (Chemaxon):	0.4

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