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Chemical ID: 6240294

Cc1ccc(cc1[N+](=O)[O-])C(=O)Nc2c(nc3n2cccc3)c4ccccc4

Chemical ID:

6240294

Name [?]:

4-methyl-3-nitro-N-(8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)-benzamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)Nc2c(nc3n2cccc3)c4ccccc4

InChi [?]:

InChI=1/C21H16N4O3/c1-14-10-11-16(13-17(14)25(27)28)21(26)23-20-19(15-7-3-2-4-8-15)22-18-9-5-6-12-24(18)20/h2-13H,1H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,26,25,27,21,20,24,28,22,3,4,19,6,2,23,5,7,17,15,14,11,16,13,18,8,12,9,10/E:(3,4)(7,8)(27,28)/CRV:25.5/rA:28nCCCCCCCN+OO-CONCCNCNCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;d14;s15;d16;s14s17;s18;d19;s20;s17d21;s15;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆N₄O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	5.63284
Area:	574.204
Solvation:	-8.72227
Coulombic:	-45.2745

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	372.377
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.4
LogP (Chemaxon):	4.84

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

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Chemical Mix	Source	External ID	Descriptor	Value