ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4266948

Chemical ID:

4266948

Name [?]:

4,8-diamino-1,5-dihydroxy-anthracene-9,10-dione

SMILES [?]:

c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)N)O)O

InChi [?]:

InChI=1/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20/h1-4,17-18H,15-16H2

InChi Info:

AuxInfo=1/0/N:1,13,2,12,6,14,3,11,5,15,4,10,8,16,7,18,20,19,9,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:20nCCCCCCNCOCCCCCCCONOO/rB:s1;d2;s3;d4;d1s5;s6;s5;d8;s8;s10;d11;s12;d13;d10s14;s4s15;d16;s14;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₀N₂O₄
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	5.19089
Area:	403.896
Solvation:	-4.90652
Coulombic:	-77.9336

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	0
Chiral:	0
Rigid Segments:	1

Chemical Properties

Molecular Weight:	270.24
H-Bond Donors:	6
H-Bond Acceptors:	6
XLogP:	-1.88
LogP (Chemaxon):	2.91

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value