ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6042079

Chemical ID:

6042079

Name [?]:

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

SMILES [?]:

CCN1CCN(CC1)C(=O)CCCN2c3cc(ccc3OCC2=O)C

InChi [?]:

InChI=1/C19H27N3O3/c1-3-20-9-11-21(12-10-20)18(23)5-4-8-22-16-13-15(2)6-7-17(16)25-14-19(22)24/h6-7,13H,3-5,8-12,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,12,11,18,19,13,4,8,5,7,16,22,17,15,20,9,23,3,6,14,10,24,21/E:(9,10)(11,12)/rA:25nCCNCCNCCCOCCCNCCCCCCOCCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s14s22;d23;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₇N₃O₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0519
Area:	572.104
Solvation:	-4.25068
Coulombic:	-44.6213

Bond Count [?]

All:	27
Single:	22
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	345.436
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.13
LogP (Chemaxon):	0.81

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value