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Chemical ID: 3861739

Chemical ID:

3861739

Name [?]:

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

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)O

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,15,14,16,13,17,19,23,20,22,3,4,7,2,18,12,21,6,9,10,11,8,5,24/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCNCCNCCNCCCCCCCCCCCCO/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;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:	10.5033
Area:	516.11
Solvation:	-2.39945
Coulombic:	-41.4809

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:	4.86
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