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Chemical ID: 5802882

Chemical ID:

5802882

Name [?]:

4-(9-amino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenol

SMILES [?]:

Cc1ccn2c(c1)nc(c2N)c3ccc(c(c3)OC)O

InChi [?]:

InChI=1/C15H15N3O2/c1-9-5-6-18-13(7-9)17-14(15(18)16)10-3-4-11(19)12(8-10)20-2/h3-8,19H,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,13,14,3,4,7,17,2,12,15,16,6,9,10,11,8,5,20,18/rA:20nCCCCNCCNCCNCCCCCCOCO/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s9;s12;d13;s14;d15;d12s16;s16;s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅N₃O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	7.32874
Area:	452.249
Solvation:	-3.97749
Coulombic:	-51.729

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	269.299
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	2.48
LogP (Chemaxon):	2.51

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