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Chemical ID: 6009669

CCOCCCN(CC(=O)Nc1nc(c(s1)C)C)C(=O)c2cccc(c2)[N+](=O)[O-]

Chemical ID:

6009669

Name [?]:

N-[(4,5-dimethylthiazol-2-yl)carbamoylmethyl]-N-(3-ethoxypropyl)-3-nitro-benzamide

SMILES [?]:

CCOCCCN(CC(=O)Nc1nc(c(s1)C)C)C(=O)c2cccc(c2)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H24N4O5S/c1-4-28-10-6-9-22(12-17(24)21-19-20-13(2)14(3)29-19)18(25)15-7-5-8-16(11-15)23(26)27/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,20,21,24)

InChi Info:

AuxInfo=1/1/N:1,18,17,2,23,5,22,24,6,4,26,8,14,15,21,25,9,19,12,13,11,7,27,10,20,28,29,3,16/E:(26,27)/CRV:23.5/rA:29nCCOCCCNCCONCNCCSCCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s14;s7;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄N₄O₅S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.52624
Area:	674.771
Solvation:	-11.343
Coulombic:	-59.7371

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	420.484
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	1.64
LogP (Chemaxon):	1.88

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