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Chemical ID: 3861731

Chemical ID:

3861731

Name [?]:

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

SMILES [?]:

Cc1ccc2nc(c(n2c1)NC3CCCCC3)c4ccc(cc4)O

InChi [?]:

InChI=1/C20H23N3O/c1-14-7-12-18-22-19(15-8-10-17(24)11-9-15)20(23(18)13-14)21-16-5-3-2-4-6-16/h7-13,16,21,24H,2-6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,13,17,3,19,23,20,22,4,10,2,18,12,21,5,7,8,11,6,9,24/E:(3,4)(5,6)(8,9)(10,11)/rA:24nCCCCCNCCNCNCCCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s15;s12s16;s7;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₃O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5735
Area:	518.875
Solvation:	-2.39835
Coulombic:	-41.539

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	321.416
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.65
LogP (Chemaxon):	4.71

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

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Chemical Mix	Source	External ID	Descriptor	Value