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Chemical ID: 3861717

Chemical ID:

3861717

Name [?]:

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

SMILES [?]:

c1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)O

InChi [?]:

InChI=1/C19H21N3O/c23-16-11-9-14(10-12-16)18-19(20-15-6-2-1-3-7-15)22-13-5-4-8-17(22)21-18/h4-5,8-13,15,20,23H,1-3,6-7H2

InChi Info:

AuxInfo=1/0/N:14,13,15,1,2,12,16,6,18,22,19,21,3,17,11,20,5,8,9,10,7,4,23/E:(2,3)(6,7)(9,10)(11,12)/rA:23nCCCNCCNCCNCCCCCCCCCCCCO/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;s10;s11;s12;s13;s14;s11s15;s8;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁N₃O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.93547
Area:	494.135
Solvation:	-2.4179
Coulombic:	-41.6399

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	307.39
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.5
LogP (Chemaxon):	4.24

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