ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6852643

Chemical ID:

6852643

Name [?]:

2-[7-[(4-methoxyphenyl)methylamino]-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]phenol

SMILES [?]:

COc1ccc(cc1)CNc2c(nc3n2cccc3)c4ccccc4O

InChi [?]:

InChI=1/C21H19N3O2/c1-26-16-11-9-15(10-12-16)14-22-21-20(17-6-2-3-7-18(17)25)23-19-8-4-5-13-24(19)21/h2-13,22,25H,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,23,18,17,21,24,19,5,7,4,8,16,9,6,3,20,25,14,12,11,10,13,15,26,2/E:(9,10)(11,12)/rA:26nCOCCCCCCCNCCNCNCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s15;d16;s17;s14d18;s12;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₃O₂
All Atoms:	45
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.34287
Area:	551.877
Solvation:	-4.45405
Coulombic:	-48.3296

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	345.395
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.3
LogP (Chemaxon):	4.18

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