ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4462506

CC(=O)NCc1nnc(n1c2cccc3c2cccc3)SCC(=O)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

4462506

Name [?]:

N-[[4-(1-naphthyl)-5-[2-(3-nitrophenyl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide

SMILES [?]:

CC(=O)NCc1nnc(n1c2cccc3c2cccc3)SCC(=O)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19N5O4S/c1-15(29)24-13-22-25-26-23(27(22)20-11-5-7-16-6-2-3-10-19(16)20)33-14-21(30)17-8-4-9-18(12-17)28(31)32/h2-12H,13-14H2,1H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,19,18,27,13,20,14,26,28,17,12,30,5,22,2,15,25,29,16,11,23,6,9,4,7,8,10,31,3,24,32,33,21/E:(31,32)/CRV:28.5/rA:33nCCONCCNNCNCCCCCCCCCCSCCOCCCCCCN+OO-/rB:s1;d2;s2;s4;s5;d6;s7;d8;s6s9;s10;s11;d12;s13;d14;d11s15;s16;d17;s18;s15d19;s9;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.31137
Area:	700.039
Solvation:	-10.1896
Coulombic:	-51.5425

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	461.494
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.17
LogP (Chemaxon):	2.56

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