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Chemical ID: 4329357

CCn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

4329357

Name [?]:

None

SMILES [?]:

CCn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H16N6O3S/c1-2-24-15-6-4-3-5-14(15)17-18(24)21-19(23-22-17)29-11-16(26)20-12-7-9-13(10-8-12)25(27)28/h3-10H,2,11H2,1H3,(H,20,26)

InChi Info:

AuxInfo=1/1/N:1,2,7,6,8,5,22,26,23,25,17,21,24,9,4,18,10,11,13,20,12,15,14,3,27,19,28,29,16/E:(7,8)(9,10)(27,28)/CRV:25.5/rA:29nCCNCCCCCCCCNCNNSCCONCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆N₆O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	7.42205
Area:	628.66
Solvation:	-8.29445
Coulombic:	-50.259

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	408.435
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.51
LogP (Chemaxon):	3.85

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