ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7654412

Chemical ID:

7654412

Name [?]:

None

SMILES [?]:

COc1cc2c(cc1OC)C3Cc4cc(c(cc4CN3CC2)O)O

InChi [?]:

InChI=1/C19H21NO4/c1-23-18-8-11-3-4-20-10-13-7-17(22)16(21)6-12(13)5-15(20)14(11)9-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,22,21,12,14,17,4,7,19,5,13,18,6,11,15,16,3,8,20,24,23,2,9/rA:24cCOCCCCCCOCCCCCCCCCCNCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s15;d16;d13s17;s18;s11s19;s20;s5s21;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁NO₄
All Atoms:	45
Heavy Atoms:	24
Chiral Atoms:	None

ZAP Information [?]

Total:	5.63623
Area:	502.157
Solvation:	-6.91769
Coulombic:	-50.634

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	2
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.46
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

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

Chemical Mix	Source	External ID	Descriptor	Value