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Chemical ID: 5408119

c1ccc(cc1)n2c(=O)c3ccccc3n4c2nnc4SCc5cccc(c5)[N+](=O)[O-]

Chemical ID:

5408119

Name [?]:

None

SMILES [?]:

c1ccc(cc1)n2c(=O)c3ccccc3n4c2nnc4SCc5cccc(c5)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H15N5O3S/c28-20-18-11-4-5-12-19(18)26-21(25(20)16-8-2-1-3-9-16)23-24-22(26)31-14-15-7-6-10-17(13-15)27(29)30/h1-13H,14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,12,13,25,24,3,5,26,11,14,28,22,23,4,27,10,15,8,17,20,18,19,7,16,29,9,30,31,21/E:(2,3)(8,9)(29,30)/CRV:27.5/rA:31nCCCCCCNCOCCCCCCNCNNCSCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s7s16;d17;s18;s16d19;s20;s21;s22;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₅N₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.24047
Area:	635.444
Solvation:	-7.64563
Coulombic:	-44.7507

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	429.452
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.03
LogP (Chemaxon):	4.75

Name Annotations

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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