NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.17
Van der Waals volume 144.26
Polar Surface Area 66.76
Van der Waals Surface Area 232.27
Refractivity 41.76

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ELEMENTAL PROPERTIESExact Mass 168.042
Isotope Formula C8H8O4
Dot Disconnected Formula C8H8O4
Dot Disconnected Isotope Formula C8H8O4
Composition C (57.14%), H (4.8%), O (38.06%)
Isotope Composition C (57.14%), H (4.8%), O (38.06%)
Donor Sites 2
Donor Count 2
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count20
Aliphatic Atom Count 6
Aliphatic Bond Count 6
Aromatic Bond Count 6
Asymmetric Atom Count 0
Bond Count 20
Chain Atom Count 6
Chain Bond Count 6
Chiral Center Count 0
Ring Atom Count 6
Ring Bond Count 6
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 0
Aromatic Ring Count 1
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 1
Smallest Ring Size 6
Smallest Ring System Size 1

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.