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Chemical ID: 4362955

CCCc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)Cl

Chemical ID:

4362955

Name [?]:

N-[4-(4-chlorophenyl)-5-propyl-thiazol-2-yl]-3-nitro-benzamide

SMILES [?]:

CCCc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)Cl

InChi [?]:

InChI=1/C19H16ClN3O3S/c1-2-4-16-17(12-7-9-14(20)10-8-12)21-19(27-16)22-18(24)13-5-3-6-15(11-13)23(25)26/h3,5-11H,2,4H2,1H3,(H,21,22,24)

InChi Info:

AuxInfo=1/1/N:1,2,14,3,13,15,22,26,23,25,17,21,12,24,16,4,5,10,7,27,6,9,18,11,19,20,8/E:(7,8)(9,10)(25,26)/CRV:23.5/rA:27nCCCCCNCSNCOCCCCCCN+OO-CCCCCCCl/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s5;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆ClN₃O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	7.08702
Area:	624.344
Solvation:	-8.52158
Coulombic:	-39.7613

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.867
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.89
LogP (Chemaxon):	5.78

Name Annotations

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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