ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3865175

Chemical ID:

3865175

Name [?]:

N-isopentyl-8-(4-methoxyphenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine

SMILES [?]:

CC(C)CCNc1c(nc2n1cccc2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C19H23N3O/c1-14(2)11-12-20-19-18(15-7-9-16(23-3)10-8-15)21-17-6-4-5-13-22(17)19/h4-10,13-14,20H,11-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,23,14,13,15,17,21,18,20,4,5,12,2,16,19,10,8,7,6,9,11,22/E:(1,2)(7,8)(9,10)/rA:23nCCCCCNCCNCNCCCCCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s8;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃N₃O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1011
Area:	526.624
Solvation:	-3.06447
Coulombic:	-32.6394

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	309.406
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.85
LogP (Chemaxon):	4.23

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