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Chemical ID: 7219507

Cc1c(c(n(n1)Cn2ccc(n2)c3nc4c5cnn(c5ncn4n3)c6ccccc6)C)[N+](=O)[O-]

Chemical ID:

7219507

Name [?]:

None

SMILES [?]:

Cc1c(c(n(n1)Cn2ccc(n2)c3nc4c5cnn(c5ncn4n3)c6ccccc6)C)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H17N11O2/c1-13-18(32(33)34)14(2)30(25-13)12-28-9-8-17(26-28)19-24-21-16-10-23-31(15-6-4-3-5-7-15)20(16)22-11-29(21)27-19/h3-11H,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,31,28,27,29,26,30,10,9,17,22,7,2,4,25,16,11,3,13,20,15,21,18,14,6,12,24,8,23,5,19,32,33,34/E:(4,5)(6,7)(33,34)/CRV:32.5/rA:34nCCCCNNCNCCCNCNCCCNNCNCNNCCCCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;s8d11;s11;s13;d14;s15;s16;d17;s18;d16s19;s20;d21;s15s22;d13s23;s19;s25;d26;s27;d28;d25s29;s4;s3;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇N₁₁O₂
All Atoms:	51
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.7217
Area:	687.057
Solvation:	-8.45474
Coulombic:	-45.6183

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	455.433
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.95
LogP (Chemaxon):	3.25

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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