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Chemical ID: 4329583

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

Chemical ID:

4329583

Name [?]:

None

SMILES [?]:

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

InChi [?]:

InChI=1/C20H16N6O3S/c1-2-11-25-16-6-4-3-5-15(16)18-19(25)22-20(24-23-18)30-12-17(27)21-13-7-9-14(10-8-13)26(28)29/h2-10H,1,11-12H2,(H,21,27)

InChi Info:

AuxInfo=1/1/N:1,2,8,7,9,6,23,27,24,26,3,18,22,25,10,5,19,11,12,14,21,13,16,15,4,28,20,29,30,17/E:(7,8)(9,10)(28,29)/CRV:26.5/rA:30nCCCNCCCCCCCCNCNNSCCONCCCCCCN+OO-/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆N₆O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.93007
Area:	652.748
Solvation:	-8.38863
Coulombic:	-51.8309

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	420.446
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.7
LogP (Chemaxon):	4.24

Name Annotations

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

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