ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4561134

Chemical ID:

4561134

Name [?]:

None

SMILES [?]:

COc1ccc2c(c1)c3c([nH]2)C(NCC3)c4ccccc4O

InChi [?]:

InChI=1/C18H18N2O2/c1-22-11-6-7-15-14(10-11)12-8-9-19-17(18(12)20-15)13-4-2-3-5-16(13)21/h2-7,10,17,19-21H,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,19,17,20,4,5,15,14,8,3,9,16,7,6,21,12,10,13,11,22,2/rA:22cCOCCCCCCCCNCNCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;s12;s13;s9s14;s12;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₂O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	8.16204
Area:	470.151
Solvation:	-3.59173
Coulombic:	-44.1533

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	294.348
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.55
LogP (Chemaxon):	3.03

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value