ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7291903

c1ccc(c(c1)OCc2nnc(n2C3CC3)SCC(=O)c4ccc(cc4)[N+](=O)[O-])Cl

Chemical ID:

7291903

Name [?]:

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)-ethanone

SMILES [?]:

c1ccc(c(c1)OCc2nnc(n2C3CC3)SCC(=O)c4ccc(cc4)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C20H17ClN4O4S/c21-16-3-1-2-4-18(16)29-11-19-22-23-20(24(19)14-9-10-14)30-12-17(26)13-5-7-15(8-6-13)25(27)28/h1-8,14H,9-12H2

InChi Info:

AuxInfo=1/0/N:2,1,3,6,22,26,23,25,15,16,8,18,21,14,24,4,19,5,9,12,30,10,11,13,27,20,28,29,7,17/E:(5,6)(7,8)(9,10)(27,28)/CRV:25.5/rA:30nCCCCCCOCCNNCNCCCSCCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;s14s15;s12;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;d27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇ClN₄O₄S
All Atoms:	47
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.76768
Area:	678.707
Solvation:	-10.2
Coulombic:	-39.8552

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	444.892
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.73
LogP (Chemaxon):	3.64

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