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Chemical ID: 4571590

c1ccc2c(c1)c3c([nH]2)CN4C(C3)C(=O)N(CC4=O)N=Cc5cccc(c5)[N+](=O)[O-]

Chemical ID:

4571590

Name [?]:

None

SMILES [?]:

c1ccc2c(c1)c3c([nH]2)CN4C(C3)C(=O)N(CC4=O)N=Cc5cccc(c5)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H17N5O4/c27-20-12-25(22-10-13-4-3-5-14(8-13)26(29)30)21(28)19-9-16-15-6-1-2-7-17(15)23-18(16)11-24(19)20/h1-8,10,19,23H,9,11-12H2

InChi Info:

AuxInfo=1/0/N:1,2,24,23,25,6,3,27,13,21,10,17,22,26,5,7,4,8,12,18,14,20,9,11,16,28,19,15,29,30/E:(29,30)/CRV:26.5/rA:30cCCCCCCCCNCNCCCONCCONCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s7s12;s12;d14;s14;s16;s11s17;d18;s16;w20;s21;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇N₅O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	5.31539
Area:	576.915
Solvation:	-9.10749
Coulombic:	-53.9491

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	403.391
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.46
LogP (Chemaxon):	2.71

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