ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7192345

c1ccc(cc1)CCC[NH+]2CC[NH+](CC2)Cc3ccccc3[N+](=O)[O-]

Chemical ID:

7192345

Name [?]:

1-[(2-nitrophenyl)methyl]-4-(3-phenylpropyl)-2,3,5,6-tetrahydropyrazine

SMILES [?]:

c1ccc(cc1)CCC[NH+]2CC[NH+](CC2)Cc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C20H25N3O2/c24-23(25)20-11-5-4-10-19(20)17-22-15-13-21(14-16-22)12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11H,6,9,12-17H2/p+2

InChi Info:

AuxInfo=1/1/N:1,2,6,19,20,8,3,5,7,18,21,9,11,15,12,14,16,4,17,22,10,13,23,24,25/E:(2,3)(7,8)(13,14)(15,16)(24,25)/CRV:23.5/rA:25nCCCCCCCCCN+CCN+CCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇N₃O₂₊₂
All Atoms:	52
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	-88.4317
Area:	567.055
Solvation:	-102.608
Coulombic:	91.4118

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	341.447
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.41
LogP (Chemaxon):	4.11

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