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Chemical ID: 7328900

Cc1cccc(c1[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccc(cc3)NC(=O)C

Chemical ID:

7328900

Name [?]:

N-[4-(4-acetamidophenyl)thiazol-2-yl]-3-methyl-2-nitro-benzamide

SMILES [?]:

Cc1cccc(c1[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccc(cc3)NC(=O)C

InChi [?]:

InChI=1/C19H16N4O4S/c1-11-4-3-5-15(17(11)23(26)27)18(25)22-19-21-16(10-28-19)13-6-8-14(9-7-13)20-12(2)24/h3-10H,1-2H3,(H,20,24)(H,21,22,25)

InChi Info:

AuxInfo=1/1/N:1,28,4,3,5,20,24,21,23,17,2,26,19,22,6,16,7,11,14,25,15,13,8,27,12,9,10,18/E:(6,7)(8,9)(26,27)/CRV:23.5/rA:28nCCCCCCCN+OO-CONCNCCSCCCCCCNCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s6;d11;s11;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆N₄O₄S
All Atoms:	44
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	4.85146
Area:	604.662
Solvation:	-10.2651
Coulombic:	-56.0496

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	396.421
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.08
LogP (Chemaxon):	4.19

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