ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7090493

c1ccn2c(c1)nc(c2CN3CCNCC3)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

7090493

Name [?]:

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

SMILES [?]:

c1ccn2c(c1)nc(c2CN3CCNCC3)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H19N5O2/c24-23(25)15-6-4-14(5-7-15)18-16(13-21-11-8-19-9-12-21)22-10-2-1-3-17(22)20-18/h1-7,10,19H,8-9,11-13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,18,22,19,21,13,15,3,12,16,10,17,20,9,5,8,14,7,11,4,23,24,25/E:(4,5)(6,7)(8,9)(11,12)(24,25)/CRV:23.5/rA:25nCCCNCCNCCCNCCNCCCCCCCCN+OO-/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;s10;s11;s12;s13;s14;s11s15;s8;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉N₅O₂
All Atoms:	44
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	5.18552
Area:	526.753
Solvation:	-7.9833
Coulombic:	-36.7107

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	337.376
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.88
LogP (Chemaxon):	2.47

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