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Chemical ID: 6549412

Cc1c2c(n(n1)CCC#N)N=C(N(P2(=S)Nc3cccc(c3)[N+](=O)[O-])C)c4ccccc4F

Chemical ID:

6549412

Name [?]:

3-[4-(2-fluorophenyl)-3,9-dimethyl-2-(3-nitrophenyl)amino-2-thioxo-3,5,7,8-tetraza-2$l^{5}-phosphabicyclo[4.3.0]nona-4,8,10-trien-7-yl]propanenitrile

SMILES [?]:

Cc1c2c(n(n1)CCC#N)N=C(N(P2(=S)Nc3cccc(c3)[N+](=O)[O-])C)c4ccccc4F

InChi [?]:

InChI=1/C21H19FN7O2PS/c1-14-19-21(28(25-14)12-6-11-23)24-20(17-9-3-4-10-18(17)22)27(2)32(19,33)26-15-7-5-8-16(13-15)29(30)31/h3-5,7-10,13H,6,12H2,1-2H3,(H,26,33)

InChi Info:

AuxInfo=1/1/N:1,26,29,30,19,8,18,20,28,31,9,7,22,2,17,21,27,32,3,12,4,33,10,11,6,16,13,5,23,24,25,14,15/E:(30,31)/CRV:29.5/rA:33cCCCCNNCCCNNCNPSNCCCCCCN+OO-CCCCCCCF/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;t9;s4;d11;s12;s3s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s13;s12;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉FN₇O₂PS
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	7.74431
Area:	668.637
Solvation:	-8.97161
Coulombic:	-46.7756

Bond Count [?]

All:	36
Single:	24
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	483.46
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.1
LogP (Chemaxon):	3.8

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