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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.07
Van der Waals volume 205.52
Polar Surface Area 66.76
Van der Waals Surface Area 325.18
Refractivity 64.56

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ELEMENTAL PROPERTIESExact Mass 232.074
Isotope Formula C13H12O4
Dot Disconnected Formula C13H12O4
Dot Disconnected Isotope Formula C13H12O4
Composition C (67.23%), H (5.21%), O (27.56%)
Isotope Composition C (67.23%), H (5.21%), O (27.56%)
Donor Sites 2
Donor Count 2
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count29
Aliphatic Atom Count 7
Aliphatic Bond Count 7
Aromatic Bond Count 11
Asymmetric Atom Count 0
Bond Count 30
Chain Atom Count 7
Chain Bond Count 7
Chiral Center Count 0
Ring Atom Count 10
Ring Bond Count 11
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 0
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 2
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 2
Smallest Ring Size 6
Smallest Ring System Size 2

 






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