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Chemical ID: 5039856

c1cc(c(cc1Br)C(=S)N2CCOCC2)OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

5039856

Name [?]:

(4-bromo-2-morpholinocarbothioyl-phenyl) 3,5-dinitrobenzoate

SMILES [?]:

c1cc(c(cc1Br)C(=S)N2CCOCC2)OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C18H14BrN3O7S/c19-12-1-2-16(15(9-12)17(30)20-3-5-28-6-4-20)29-18(23)11-7-13(21(24)25)10-14(8-11)22(26)27/h1-2,7-10H,3-6H2

InChi Info:

AuxInfo=1/0/N:1,2,11,15,12,14,20,24,5,22,19,6,21,23,4,3,8,17,7,10,28,25,18,29,30,26,27,13,16,9/E:(3,4)(5,6)(7,8)(13,14)(21,22)(24,25,26,27)/CRV:21.5,22.5/rA:30nCCCCCCBrCSNCCOCCOCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s8;s10;s11;s12;s13;s10s14;s3;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;s21;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄BrN₃O₇S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	0.619263
Area:	641.12
Solvation:	-15.4087
Coulombic:	-51.6001

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	496.29
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	3.94
LogP (Chemaxon):	3.51

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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