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Chemical ID: 6438918

Cc1cc(nc(n1)Sc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C

Chemical ID:

6438918

Name [?]:

4,6-dimethyl-2-(2,4,6-trinitrophenyl)sulfanyl-pyrimidine

SMILES [?]:

Cc1cc(nc(n1)Sc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C

InChi [?]:

InChI=1/C12H9N5O6S/c1-6-3-7(2)14-12(13-6)24-11-9(16(20)21)4-8(15(18)19)5-10(11)17(22)23/h3-5H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,3,11,13,2,4,12,10,14,9,6,7,5,18,21,15,19,20,22,23,16,17,8/E:(1,2)(4,5)(6,7)(9,10)(13,14)(16,17)(18,19)(20,21,22,23)/CRV:15.5,16.5,17.5/rA:24nCCCCNCNSCCCCCCN+OO-N+OO-N+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s12;d18;s18;s10;d21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₉N₅O₆S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	-9.17519
Area:	511.658
Solvation:	-21.9666
Coulombic:	-28.3733

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	351.296
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	1.95
LogP (Chemaxon):	3.3

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