NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
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CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.89
Van der Waals volume 224.87
Polar Surface Area 28.68
Van der Waals Surface Area 355.85
Refractivity 77.85

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ELEMENTAL PROPERTIESExact Mass 246.116
Isotope Formula C17H14N2
Dot Disconnected Formula C17H14N2
Dot Disconnected Isotope Formula C17H14N2
Composition C (82.9%), H (5.73%), N (11.37%)
Isotope Composition C (82.9%), H (5.73%), N (11.37%)
Donor Sites 1
Donor Count 1
Acceptor Sites 1
Acceptor Count 1


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TOPOLOGICAL PROPERTIESAtom Count33
Aliphatic Atom Count 2
Aliphatic Bond Count 2
Aromatic Bond Count 20
Asymmetric Atom Count 0
Bond Count 36
Chain Atom Count 2
Chain Bond Count 2
Chiral Center Count 0
Ring Atom Count 17
Ring Bond Count 20
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 0
Aromatic Ring Count 4
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 4
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 2
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 4

 






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