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Chemical ID: 7029023

c1cc(cc(c1)Cl)Cc2cnc(s2)NC(=O)c3ccc(o3)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

7029023

Name [?]:

N-[5-[(3-chlorophenyl)methyl]thiazol-2-yl]-5-(3-nitrophenyl)-furan-2-carboxamide

SMILES [?]:

c1cc(cc(c1)Cl)Cc2cnc(s2)NC(=O)c3ccc(o3)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H14ClN3O4S/c22-15-5-1-3-13(9-15)10-17-12-23-21(30-17)24-20(26)19-8-7-18(29-19)14-4-2-6-16(11-14)25(27)28/h1-9,11-12H,10H2,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,24,2,23,6,25,19,18,4,8,27,10,3,22,5,26,9,20,17,15,12,7,11,14,28,16,29,30,21,13/E:(27,28)/CRV:25.5/rA:30nCCCCCCClCCCNCSNCOCCCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;s9s12;s12;s14;d15;s15;d17;s18;d19;s17s20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₄ClN₃O₄S
All Atoms:	44
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	8.18077
Area:	680.014
Solvation:	-8.81957
Coulombic:	-48.8257

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	439.872
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.99
LogP (Chemaxon):	4.91

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