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Chemical ID: 3918344

COc1ccc(cc1)c2c(n3ccccc3n2)NCc4ccc5c(c4)OCO5

Chemical ID:

3918344

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-8-(4-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

COc1ccc(cc1)c2c(n3ccccc3n2)NCc4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C22H19N3O3/c1-26-17-8-6-16(7-9-17)21-22(25-11-3-2-4-20(25)24-21)23-13-15-5-10-18-19(12-15)28-14-27-18/h2-12,23H,13-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,21,5,7,4,8,22,12,25,19,27,20,6,3,23,24,16,9,10,18,17,11,2,28,26/E:(6,7)(8,9)/rA:28nCOCCCCCCCCNCCCCCNNCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s10;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₃O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	9.63658
Area:	583.902
Solvation:	-4.96098
Coulombic:	-48.264

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	373.405
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.46
LogP (Chemaxon):	4.15

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