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(-)-Apoglaziovine - Substance Summary (SID 11531)


Data Source:   
Depositor: KEGG
External ID: C09340

Depositor-Supplied Synonyms: (Total: 3)
Sort:
(-)-Apoglaziovine
C09340
2128-77-0


Properties Computed from Structure:
Molecular Weight297.34836 [g/mol]
Molecular FormulaC18H19NO3
XLogP32.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count1
Tautomer Count16
Exact Mass297.136493
MonoIsotopic Mass297.136493
Topological Polar Surface Area52.9
Heavy Atom Count22
Formal Charge0
Complexity417
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=C3C=C(C=C4)O)O)OC
Isomeric SMILES: CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C=C(C=C4)O)O)OC
InChI: InChI=1S/C18H19NO3/c1-19-6-5-11-8-15(22-2)18(21)17-13-9-12(20)4-3-10(13)
7-14(19)16(11)17/h3-4,8-9,14,20-21H,5-7H2,1-2H3/t14-/m1/s1
InChIKey: QZGHIQMJUDEEIB-CQSZACIVSA-N


Substance Information:
SID 11531   
Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 442167   
Create Date: 2005-06-24

Related Substances:
Same: 2 Links
Same, Connectivity: 7 Links

Similar Substances: 2631 Links


Depositor-Supplied Comments:
CAS: 2128-77-0
KNApSAcK: C00001808
3DMET: B02877
Isoquinoline Alkaloids: Aporphine
     
Compound Displayed

2D

3D
Compound ID442167
Molecular Weight297.34836 [g/mol]
Molecular FormulaC18H19NO3
XLogP32.3
H-Bond Donor2
H-Bond Acceptor4


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