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Chemical ID: 7090250

Cc1ccn2c(c1)nc(c2CN3CCNCC3)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

7090250

Name [?]:

4-methyl-8-(4-nitrophenyl)-9-(piperazin-1-ylmethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene

SMILES [?]:

Cc1ccn2c(c1)nc(c2CN3CCNCC3)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H21N5O2/c1-14-6-9-23-17(13-22-10-7-20-8-11-22)19(21-18(23)12-14)15-2-4-16(5-3-15)24(25)26/h2-6,9,12,20H,7-8,10-11,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,23,20,22,3,14,16,4,13,17,7,11,2,18,21,10,6,9,15,8,12,5,24,25,26/E:(2,3)(4,5)(7,8)(10,11)(25,26)/CRV:24.5/rA:26nCCCCNCCNCCCNCCNCCCCCCCCN+OO-/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁N₅O₂
All Atoms:	47
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	5.74757
Area:	549.344
Solvation:	-7.98604
Coulombic:	-36.5477

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	351.403
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.23
LogP (Chemaxon):	2.94

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