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Chemical ID: 6262634

CCN(CC)c1ccc(cc1)C(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-]

Chemical ID:

6262634

Name [?]:

4-diethylamino-N-(6-nitrobenzothiazol-2-yl)-benzamide

SMILES [?]:

CCN(CC)c1ccc(cc1)C(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H18N4O3S/c1-3-21(4-2)13-7-5-12(6-8-13)17(23)20-18-19-15-10-9-14(22(24)25)11-16(15)26-18/h5-11H,3-4H2,1-2H3,(H,19,20,23)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,8,10,7,11,19,18,21,9,6,20,17,22,12,15,16,14,3,24,13,25,26,23/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:22.5/rA:26nCCNCCCCCCCCCONCNCCCCCCSN+OO-/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	6.53304
Area:	594.472
Solvation:	-8.32876
Coulombic:	-43.9736

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	370.427
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.73
LogP (Chemaxon):	5.04

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

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

Chemical Mix	Source	External ID	Descriptor	Value