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XANTHENE - Substance Summary (SID 100172)

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Substance Information

Comments

Exports

Data Source:

Depositor: DTP/NCI
External ID: 46931

Properties Computed from Structure:

Molecular Weight	182.2179 [g/mol]
Molecular Formula	C₁₃H₁₀O
XLogP3-AA	3.5
H-Bond Donor	0
H-Bond Acceptor	1
Rotatable Bond Count	0
Exact Mass	182.073165
MonoIsotopic Mass	182.073165
Topological Polar Surface Area	9.2
Heavy Atom Count	14
Formal Charge	0
Complexity	181
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: 9H-xanthene
Canonical SMILES: C1C2=CC=CC=C2OC3=CC=CC=C31
InChI: InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2

InChIKey: GJCOSYZMQJWQCA-UHFFFAOYSA-N

Substance Information:

SID 100172

Deposit Date: 2005-03-26
Modify Date: 2008-02-29

CID 7107

Create Date: 2005-03-26

Related Substances:

Same: 45 Links

Similar Substances: 1315 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

ASN1

XML

SDF


	2D		3D

Compound ID	7107
Molecular Weight	182.2179 [g/mol]
Molecular Formula	C₁₃H₁₀O
XLogP3-AA	3.5
H-Bond Donor	0
H-Bond Acceptor	1

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