ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6158187

CC(C)C(=O)Nc1cccc(c1)C(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-]

Chemical ID:

6158187

Name [?]:

3-(2-methylpropanoylamino)-N-(6-nitrobenzothiazol-2-yl)-benzamide

SMILES [?]:

CC(C)C(=O)Nc1cccc(c1)C(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H16N4O4S/c1-10(2)16(23)19-12-5-3-4-11(8-12)17(24)21-18-20-14-7-6-13(22(25)26)9-15(14)27-18/h3-10H,1-2H3,(H,19,23)(H,20,21,24)

InChi Info:

AuxInfo=1/1/N:1,3,9,10,8,20,19,12,22,2,11,7,21,18,23,4,13,16,6,17,15,25,5,14,26,27,24/E:(1,2)(25,26)/CRV:22.5/rA:27nCCCCONCCCCCCCONCNCCCCCCSN+OO-/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s15;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₄O₄S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	5.89132
Area:	606.499
Solvation:	-9.27115
Coulombic:	-57.0563

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	384.41
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.47
LogP (Chemaxon):	4.61

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