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NSC255238 - Substance Summary (SID 138287)


Data Source:   
Depositor: DTP/NCI
External ID: 255238


BioActivity Results:
Tested in BioAssays: All: 1   Inactive: 1   
BioActivity Summary: This Substance   with Similar Substances

AID: 328 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model P388 Leukemia (intraperitoneal) in B6D2F1 (BDF1) mice


Depositor-Supplied Synonyms: (Total: 2)
Sort:
NSC255238
57742-59-3


Properties Computed from Structure:
Molecular Weight279.33308 [g/mol]
Molecular FormulaC18H17NO2
XLogP3-AA3.4
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count3
Exact Mass279.125929
MonoIsotopic Mass279.125929
Topological Polar Surface Area46.3
Heavy Atom Count21
Formal Charge0
Complexity336
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-phenylethanol
Canonical SMILES: CC1=C(N=C(O1)C2=CC=CC=C2)C(C)(C3=CC=CC=C3)O
InChI: InChI=1S/C18H17NO2/c1-13-16(18(2,
20)15-11-7-4-8-12-15)19-17(21-13)14-9-5-3-6-10-14/h3-12,20H,1-2H3
InChIKey: KOAUVKDIMITFKK-UHFFFAOYSA-N


Substance Information:
SID 138287   
Deposit Date: 2005-03-26
Modify Date: 2008-02-29

CID 318532   
Create Date: 2005-03-26

Related Substances:
Same: 5 Links

Similar Substances: 535 Links


Depositor-Supplied Comments:
DTP/NCI from molfile. Release-June 2007.
Structure Evaluation:Consistent with Molecular Formula.
Deposition record created from database webdb on host dtpiv1.ncifcrf.gov on Feb 22, 2008
     
Compound Displayed

2D

3D
Compound ID318532
Molecular Weight279.33308 [g/mol]
Molecular FormulaC18H17NO2
XLogP3-AA3.4
H-Bond Donor1
H-Bond Acceptor3


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