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Chemical ID: 6177763

Cc1cc(c(c(c1)C)c2nnc(s2)NC(=O)c3ccccc3[N+](=O)[O-])C

Chemical ID:

6177763

Name [?]:

2-nitro-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]-benzamide

SMILES [?]:

Cc1cc(c(c(c1)C)c2nnc(s2)NC(=O)c3ccccc3[N+](=O)[O-])C

InChi [?]:

InChI=1/C18H16N4O3S/c1-10-8-11(2)15(12(3)9-10)17-20-21-18(26-17)19-16(23)13-6-4-5-7-14(13)22(24)25/h4-9H,1-3H3,(H,19,21,23)

InChi Info:

AuxInfo=1/1/N:1,8,26,19,20,18,21,7,3,2,6,4,17,22,5,15,9,12,14,10,11,23,16,24,25,13/E:(2,3)(8,9)(11,12)(24,25)/CRV:22.5/rA:26nCCCCCCCCCNNCSNCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₄O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	4.16167
Area:	563.63
Solvation:	-9.92907
Coulombic:	-35.22

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	368.411
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.26
LogP (Chemaxon):	4.67

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