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Chemical ID: 6041930

Chemical ID:

6041930

Name [?]:

10-[3-(4-ethylpiperazin-1-yl)carbonylpropyl]-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one

SMILES [?]:

CCN1CCN(CC1)C(=O)CCCN2c3ccccc3OCC2=O

InChi [?]:

InChI=1/C18H25N3O3/c1-2-19-10-12-20(13-11-19)17(22)8-5-9-21-15-6-3-4-7-16(15)24-14-18(21)23/h3-4,6-7H,2,5,8-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,17,18,12,16,19,11,13,4,8,5,7,22,15,20,9,23,3,6,14,10,24,21/E:(10,11)(12,13)/rA:24nCCNCCNCCCOCCCNCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s14s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₅N₃O₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.42056
Area:	546.928
Solvation:	-4.25264
Coulombic:	-44.8224

Bond Count [?]

All:	26
Single:	21
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	331.41
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	0.69
LogP (Chemaxon):	0.35

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