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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.78
Van der Waals volume 176.57
Polar Surface Area 48.67
Van der Waals Surface Area 269.38
Refractivity 56.85

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ELEMENTAL PROPERTIESExact Mass 216.042
Isotope Formula C12H8O4
Dot Disconnected Formula C12H8O4
Dot Disconnected Isotope Formula C12H8O4
Composition C (66.67%), H (3.73%), O (29.6%)
Isotope Composition C (66.67%), H (3.73%), O (29.6%)
Donor Sites 0
Donor Count 0
Acceptor Sites 3
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count24
Aliphatic Atom Count 3
Aliphatic Bond Count 3
Aromatic Bond Count 15
Asymmetric Atom Count 0
Bond Count 26
Chain Atom Count 3
Chain Bond Count 3
Chiral Center Count 0
Ring Atom Count 13
Ring Bond Count 15
Rotatable Bond Count 1
Stereo Double Bond Count 0
Aliphatic Ring Count 0
Aromatic Ring Count 3
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 3
Fused Ring Count 3
Hetero Ring Count 2
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 2
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 3

 






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