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Chemical ID: 4335742

Chemical ID:

4335742

Name [?]:

2-(4-methylpiperazin-1-yl)-6-nitro-benzothiazole

SMILES [?]:

CN1CCN(CC1)c2nc3ccc(cc3s2)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H14N4O2S/c1-14-4-6-15(7-5-14)12-13-10-3-2-9(16(17)18)8-11(10)19-12/h2-3,8H,4-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,12,11,3,7,4,6,14,13,10,15,8,9,2,5,17,18,19,16/E:(4,5)(6,7)(17,18)/CRV:16.5/rA:19nCNCCNCCCNCCCCCCSN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄N₄O₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	3.94466
Area:	451.255
Solvation:	-7.33672
Coulombic:	-28.3269

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	278.331
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.55
LogP (Chemaxon):	3.1

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value