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Chemical ID: 7029144

c1cc(ccc1Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4)[N+](=O)[O-])Cl

Chemical ID:

7029144

Name [?]:

N-[5-[(4-chlorophenyl)methyl]thiazol-2-yl]-5-(4-nitrophenyl)-furan-2-carboxamide

SMILES [?]:

c1cc(ccc1Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4)[N+](=O)[O-])Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,5,22,26,2,4,23,25,18,17,7,9,6,21,3,24,8,19,16,14,11,30,10,13,27,15,28,29,20,12/E:(1,2)(3,4)(5,6)(7,8)(27,28)/CRV:25.5/rA:30nCCCCCCCCCNCSNCOCCCCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s24;d27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.1339
Area:	678.121
Solvation:	-8.81913
Coulombic:	-48.8778

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