ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5258093

Chemical ID:

5258093

Name [?]:

3-(4-hydroxyphenyl)amino-9-methyl-7-thia-3,5,8-triazabicyclo[4.3.0]nona-8,10-diene-2,4-dione

SMILES [?]:

Cc1c2c([nH]c(=O)n(c2=O)Nc3ccc(cc3)O)sn1

InChi [?]:

InChI=1/C12H10N4O3S/c1-6-9-10(20-15-6)13-12(19)16(11(9)18)14-7-2-4-8(17)5-3-7/h2-5,14,17H,1H3,(H,13,19)

InChi Info:

AuxInfo=1/1/N:1,13,17,14,16,2,12,15,3,4,9,6,5,11,20,8,18,10,7,19/E:(2,3)(4,5)/rA:20nCCCCNCONCONCCCCCCOSN/rB:s1;s2;d3;s4;s5;d6;s6;s3s8;d9;s8;s11;s12;d13;s14;d15;d12s16;s15;s4;d2s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀N₄O₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	7.38371
Area:	444.026
Solvation:	-3.71694
Coulombic:	-62.765

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	290.299
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.16
LogP (Chemaxon):	1.23

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