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Chemical ID: 4773849

Chemical ID:

4773849

Name [?]:

2-(5-hydroxypentyl)-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,7,9,11-tetraen-3-one

SMILES [?]:

c1ccc(cc1)C2=NCC(=O)N(c3c2cccc3)CCCCCO

InChi [?]:

InChI=1/C20H22N2O2/c23-14-8-2-7-13-22-18-12-6-5-11-17(18)20(21-15-19(22)24)16-9-3-1-4-10-16/h1,3-6,9-12,23H,2,7-8,13-15H2

InChi Info:

AuxInfo=1/0/N:1,21,2,6,16,17,20,22,3,5,15,18,19,23,9,4,14,13,10,7,8,12,24,11/E:(3,4)(9,10)/rA:24nCCCCCCCNCCONCCCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s10;s12;s7s13;d14;s15;d16;d13s17;s12;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₂O₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.90635
Area:	541.468
Solvation:	-3.63034
Coulombic:	-41.5151

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	322.401
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.66
LogP (Chemaxon):	2.95

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