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Chemical ID: 5763126

Cn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccccc4[N+](=O)[O-]

Chemical ID:

5763126

Name [?]:

None

SMILES [?]:

Cn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccccc4[N+](=O)[O-]

InChi [?]:

InChI=1/C18H14N6O3S/c1-23-13-8-4-2-6-11(13)16-17(23)20-18(22-21-16)28-10-15(25)19-12-7-3-5-9-14(12)24(26)27/h2-9H,10H2,1H3,(H,19,25)

InChi Info:

AuxInfo=1/1/N:1,6,22,5,23,7,21,4,24,16,8,20,3,25,17,9,10,12,19,11,14,13,2,26,18,27,28,15/E:(26,27)/CRV:24.5/rA:28nCNCCCCCCCCNCNNSCCONCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄N₆O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.83851
Area:	593.358
Solvation:	-6.99544
Coulombic:	-52.9259

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	394.408
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.73
LogP (Chemaxon):	3.5

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