ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6007159

CCOCCCN(CC(=O)Nc1nc(cs1)C)C(=O)c2cccc(c2)[N+](=O)[O-]

Chemical ID:

6007159

Name [?]:

N-(3-ethoxypropyl)-N-[(4-methylthiazol-2-yl)carbamoylmethyl]-3-nitro-benzamide

SMILES [?]:

CCOCCCN(CC(=O)Nc1nc(cs1)C)C(=O)c2cccc(c2)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H22N4O5S/c1-3-27-9-5-8-21(11-16(23)20-18-19-13(2)12-28-18)17(24)14-6-4-7-15(10-14)22(25)26/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3,(H,19,20,23)

InChi Info:

AuxInfo=1/1/N:1,17,2,22,5,21,23,6,4,25,8,15,14,20,24,9,18,12,13,11,7,26,10,19,27,28,3,16/E:(25,26)/CRV:22.5/rA:28nCCOCCCNCCONCNCCSCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s14;s7;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂N₄O₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	5.15954
Area:	648.348
Solvation:	-11.0491
Coulombic:	-60.2223

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	406.457
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	1.79
LogP (Chemaxon):	1.89

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