ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4505305

Chemical ID:

4505305

Name [?]:

None

SMILES [?]:

COc1ccccc1C2c3c(c4ccccc4[nH]3)CCN2

InChi [?]:

InChI=1/C18H18N2O/c1-21-16-9-5-3-7-14(16)17-18-13(10-11-19-17)12-6-2-4-8-15(12)20-18/h2-9,17,19-20H,10-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,6,15,5,13,7,16,4,19,20,12,11,8,17,3,9,10,21,18,2/rA:21cCOCCCCCCCCCCCCCCCNCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₂O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	8.62945
Area:	452.413
Solvation:	-2.68088
Coulombic:	-29.2799

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	278.348
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.95
LogP (Chemaxon):	3.31

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