ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7656020

CCC(C12CC3CC(C1)CC(C3)C2)NC(=O)CCn4ccc(n4)[N+](=O)[O-]

Chemical ID:

7656020

Name [?]:

None

SMILES [?]:

CCC(C12CC3CC(C1)CC(C3)C2)NC(=O)CCn4ccc(n4)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H28N4O3/c1-2-16(19-10-13-7-14(11-19)9-15(8-13)12-19)20-18(24)4-6-22-5-3-17(21-22)23(25)26/h3,5,13-16H,2,4,6-12H2,1H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,2,21,17,20,18,7,10,12,9,5,13,8,6,11,3,22,15,4,14,23,19,24,16,25,26/E:(7,8,9)(10,11,12)(13,14,15)(25,26)/CRV:23.5/rA:26cCCCCCCCCCCCCCNCOCCNCCCNN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s8;s10;s6s11;s4s11;s3;s14;d15;s15;s17;s18;s19;d20;s21;s19d22;s22;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₈N₄O₃
All Atoms:	54
Heavy Atoms:	26
Chiral Atoms:	None

ZAP Information [?]

Total:	6.02309
Area:	565.362
Solvation:	-8.11095
Coulombic:	-40.6848

Bond Count [?]

All:	29
Single:	25
Double:	4
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.52
LogP (Chemaxon):	None

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