ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7090024

Chemical ID:

7090024

Name [?]:

8-(4-methoxyphenyl)-5-methyl-9-(piperazin-1-ylmethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene

SMILES [?]:

Cc1cccn2c1nc(c2CN3CCNCC3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C20H24N4O/c1-15-4-3-11-24-18(14-23-12-9-21-10-13-23)19(22-20(15)24)16-5-7-17(25-2)8-6-16/h3-8,11,21H,9-10,12-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,4,3,19,23,20,22,14,16,5,13,17,11,2,18,21,10,9,7,15,8,12,6,24/E:(5,6)(7,8)(9,10)(12,13)/rA:25nCCCCCNCNCCCNCCNCCCCCCCCOC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄N₄O
All Atoms:	49
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.46947
Area:	533.053
Solvation:	-3.85687
Coulombic:	-32.4947

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	336.431
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.17
LogP (Chemaxon):	2.73

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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