ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7090039

Chemical ID:

7090039

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)c2c(n3ccccc3n2)CN4CCNCC4

InChi [?]:

InChI=1/C19H22N4O/c1-24-16-7-5-15(6-8-16)19-17(14-22-12-9-20-10-13-22)23-11-3-2-4-18(23)21-19/h2-8,11,20H,9-10,12-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,5,7,4,8,21,23,12,20,24,18,6,3,10,16,9,22,17,19,11,2/E:(5,6)(7,8)(9,10)(12,13)/rA:24nCOCCCCCCCCNCCCCCNCNCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s10;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₄O
All Atoms:	46
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.00141
Area:	515.438
Solvation:	-3.88455
Coulombic:	-32.4231

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	322.404
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.02
LogP (Chemaxon):	2.26

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value