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Chemical ID: 3863108

Chemical ID:

3863108

Name [?]:

8-(2,3-dimethoxyphenyl)-5-methyl-N-(tetrahydrofuran-2-ylmethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

Cc1cccn2c1nc(c2NCC3CCCO3)c4cccc(c4OC)OC

InChi [?]:

InChI=1/C21H25N3O3/c1-14-7-5-11-24-20(14)23-18(21(24)22-13-15-8-6-12-27-15)16-9-4-10-17(25-2)19(16)26-3/h4-5,7,9-11,15,22H,6,8,12-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,27,25,20,4,15,3,14,19,21,5,16,12,2,13,18,22,9,23,7,10,11,8,6,26,24,17/rA:27cCCCCCNCNCCNCCCCCOCCCCCCOCOC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;s14;s15;s13s16;s9;s18;d19;s20;d21;d18s22;s23;s24;s22;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅N₃O₃
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	7.3794
Area:	564.333
Solvation:	-6.72892
Coulombic:	-45.3382

Bond Count [?]

All:	30
Single:	23
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	367.442
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.14
LogP (Chemaxon):	3.13

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