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Chemical ID: 7172056

c1ccc(cc1)n2c3c(cn2)c4nc(nn4cn3)COc5ccc(cc5)[N+](=O)[O-]

Chemical ID:

7172056

Name [?]:

None

SMILES [?]:

c1ccc(cc1)n2c3c(cn2)c4nc(nn4cn3)COc5ccc(cc5)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H13N7O3/c27-26(28)14-6-8-15(9-7-14)29-11-17-22-19-16-10-21-25(13-4-2-1-3-5-13)18(16)20-12-24(19)23-17/h1-10,12H,11H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,23,25,22,26,10,19,17,4,24,21,9,14,8,12,18,11,13,15,16,7,27,28,29,20/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:26.5/rA:29nCCCCCCNCCCNCNCNNCNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;d12;s13;d14;s12s15;s16;s8d17;s14;s19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₃N₇O₃
All Atoms:	42
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.49577
Area:	601.353
Solvation:	-9.53807
Coulombic:	-41.0326

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	387.352
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.91
LogP (Chemaxon):	4.27

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