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Chemical ID: 3918417

Chemical ID:

3918417

Name [?]:

4-[7-(1,1-dimethylpropylamino)-3-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]phenol

SMILES [?]:

CCC(C)(C)Nc1c(nc2n1ccc(c2)C)c3ccc(cc3)O

InChi [?]:

InChI=1/C19H23N3O/c1-5-19(3,4)21-18-17(14-6-8-15(23)9-7-14)20-16-12-13(2)10-11-22(16)18/h6-12,21,23H,5H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,16,4,5,2,18,22,19,21,13,12,15,14,17,20,10,8,7,3,9,6,11,23/E:(3,4)(6,7)(8,9)/rA:23nCCCCCNCCNCNCCCCCCCCCCCO/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s14;s8;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃N₃O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.86921
Area:	496.287
Solvation:	-2.53797
Coulombic:	-41.0001

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	309.406
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.69
LogP (Chemaxon):	4.43

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