ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7221598

c1cc(cc(c1)[N+](=O)[O-])NC(=O)CSc2nccc(n2)c3ccc(cc3)Cl

Chemical ID:

7221598

Name [?]:

2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)-acetamide

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])NC(=O)CSc2nccc(n2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C18H13ClN4O3S/c19-13-6-4-12(5-7-13)16-8-9-20-18(22-16)27-11-17(24)21-14-2-1-3-15(10-14)23(25)26/h1-10H,11H2,(H,21,24)

InChi Info:

AuxInfo=1/1/N:1,2,6,22,26,23,25,18,17,4,13,21,24,3,5,19,11,15,27,16,10,20,7,12,8,9,14/E:(4,5)(6,7)(25,26)/CRV:23.5/rA:27nCCCCCCN+OO-NCOCSCNCCCNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₃ClN₄O₃S
All Atoms:	40
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	7.1531
Area:	627.42
Solvation:	-8.53241
Coulombic:	-44.2401

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	400.84
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.45
LogP (Chemaxon):	4.56

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