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Chemical ID: 6215779

Cc1ccc(cc1C)c2csc(n2)NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6215779

Name [?]:

N-[4-(3,4-dimethylphenyl)thiazol-2-yl]-3,5-dinitro-benzamide

SMILES [?]:

Cc1ccc(cc1C)c2csc(n2)NC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C18H14N4O5S/c1-10-3-4-12(5-11(10)2)16-9-28-18(19-16)20-17(23)13-6-14(21(24)25)8-15(7-13)22(26)27/h3-9H,1-2H3,(H,19,20,23)

InChi Info:

AuxInfo=1/1/N:1,8,3,4,6,18,22,20,10,2,7,5,17,19,21,9,15,12,13,14,26,23,16,27,28,24,25,11/E:(6,7)(14,15)(21,22)(24,25,26,27)/CRV:21.5,22.5/rA:28nCCCCCCCCCCSCNNCOCCCCCCN+OO-N+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s19;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄N₄O₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	0.182905
Area:	616.048
Solvation:	-15.2183
Coulombic:	-43.1622

Bond Count [?]

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

Chemical Properties

Molecular Weight:	398.394
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.24
LogP (Chemaxon):	5.29

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