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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.99
Van der Waals volume 194.47
Polar Surface Area 50.44
Van der Waals Surface Area 303.38
Refractivity 61.13

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ELEMENTAL PROPERTIESExact Mass 216.079
Isotope Formula C13H12O3
Dot Disconnected Formula C13H12O3
Dot Disconnected Isotope Formula C13H12O3
Composition C (72.21%), H (5.59%), O (22.2%)
Isotope Composition C (72.21%), H (5.59%), O (22.2%)
Donor Sites 1
Donor Count 1
Acceptor Sites 3
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count28
Aliphatic Atom Count 7
Aliphatic Bond Count 7
Aromatic Bond Count 10
Asymmetric Atom Count 0
Bond Count 29
Chain Atom Count 7
Chain Bond Count 7
Chiral Center Count 0
Ring Atom Count 9
Ring Bond Count 10
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 0
Aromatic Ring Count 2
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 2
Smallest Ring Size 5
Smallest Ring System Size 2

 






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