ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7541136

Chemical ID:

7541136

Name [?]:

None

SMILES [?]:

COc1cccc(c1)COc2c3cc4c(nc3on2)CCCC4

InChi [?]:

InChI=1/C18H18N2O3/c1-21-14-7-4-5-12(9-14)11-22-18-15-10-13-6-2-3-8-16(13)19-17(15)23-20-18/h4-5,7,9-10H,2-3,6,8,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,21,5,6,23,4,20,8,13,9,7,14,3,12,15,17,11,16,19,2,10,18/rA:23nCOCCCCCCCOCCCCCNCONCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;d11s18;s15;s20;s21;s14s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₂O₃
All Atoms:	41
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	9.29823
Area:	511.046
Solvation:	-3.47791
Coulombic:	-29.3865

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.36
LogP (Chemaxon):	None

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