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Chemical ID: 7029025

c1cc(cc(c1)[N+](=O)[O-])c2ccc(o2)C(=O)Nc3ncc(s3)Cc4ccc(cc4)F

Chemical ID:

7029025

Name [?]:

N-[5-[(4-fluorophenyl)methyl]thiazol-2-yl]-5-(3-nitrophenyl)-furan-2-carboxamide

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])c2ccc(o2)C(=O)Nc3ncc(s3)Cc4ccc(cc4)F

InChi [?]:

InChI=1/C21H14FN3O4S/c22-15-6-4-13(5-7-15)10-17-12-23-21(30-17)24-20(26)19-9-8-18(29-19)14-2-1-3-16(11-14)25(27)28/h1-9,11-12H,10H2,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,25,29,26,28,11,12,23,4,20,24,3,27,5,21,10,13,15,18,30,19,17,7,16,8,9,14,22/E:(4,5)(6,7)(27,28)/CRV:25.5/rA:30nCCCCCCN+OO-CCCCOCONCNCCSCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;d12;s10s13;s13;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₄FN₃O₄S
All Atoms:	44
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.80287
Area:	652.144
Solvation:	-9.50073
Coulombic:	-51.9292

Bond Count [?]

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

Chemical Properties

Molecular Weight:	423.418
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.53
LogP (Chemaxon):	4.53

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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