ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4555947

Chemical ID:

4555947

Name [?]:

None

SMILES [?]:

COc1cccc(c1)C2c3c(c4ccccc4[nH]3)CCN2

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,14,15,5,6,4,13,16,19,20,8,7,3,12,11,17,9,10,21,18,2/rA:21cCOCCCCCCCCCCCCCCCNCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;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:	8.62579
Area:	461.485
Solvation:	-2.91133
Coulombic:	-28.871

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