ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7662930

Chemical ID:

7662930

Name [?]:

None

SMILES [?]:

c1ccnc(c1)N2C(N3CCCC3C2=O)c4cccnc4

InChi [?]:

InChI=1/C16H16N4O/c21-16-13-6-4-10-19(13)15(12-5-3-8-17-11-12)20(16)14-7-1-2-9-18-14/h1-3,5,7-9,11,13,15H,4,6,10H2

InChi Info:

AuxInfo=1/0/N:1,2,18,11,17,12,6,19,3,10,21,16,13,5,8,14,20,4,9,7,15/rA:21cCCCNCCNCNCCCCCOCCCCNC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s9s12;s7s13;d14;s8;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆N₄O
All Atoms:	37
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	8.06236
Area:	442.55
Solvation:	-3.00138
Coulombic:	-31.7351

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	2
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.52
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