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Chemical ID: 5343238

Chemical ID:

5343238

Name [?]:

4-fluoro-N-(5-nitrothiazol-2-yl)-benzamide

SMILES [?]:

c1cc(ccc1C(=O)Nc2ncc(s2)[N+](=O)[O-])F

InChi [?]:

InChI=1/C10H6FN3O3S/c11-7-3-1-6(2-4-7)9(15)13-10-12-5-8(18-10)14(16)17/h1-5H,(H,12,13,15)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,12,6,3,13,7,10,18,11,9,15,8,16,17,14/E:(1,2)(3,4)(16,17)/CRV:14.5/rA:18nCCCCCCCONCNCCSN+OO-F/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s13;d15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₆FN₃O₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	1.83372
Area:	434.323
Solvation:	-9.02435
Coulombic:	-41.7372

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	267.237
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.49
LogP (Chemaxon):	2.38

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value