ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3963976

Chemical ID:

3963976

Name [?]:

4-allyl-6-phenyl-4-azabicyclo[5.4.0]undeca-8,10,12-triene-9,10-diol

SMILES [?]:

C=CCN1CCc2cc(c(cc2C(C1)c3ccccc3)O)O

InChi [?]:

InChI=1/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2

InChi Info:

AuxInfo=1/0/N:1,2,18,17,19,16,20,6,3,5,8,11,14,15,7,12,13,9,10,4,22,21/E:(4,5)(6,7)/rA:22cCCCNCCCCCCCCCCCCCCCCOO/rB:d1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s4s13;s13;s15;d16;s17;d18;d15s19;s10;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁NO₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	2

ZAP Information [?]

Total:	8.74981
Area:	488.189
Solvation:	-3.45492
Coulombic:	-40.6674

Bond Count [?]

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

Chemical Properties

Molecular Weight:	295.376
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.5
LogP (Chemaxon):	3.96

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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