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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.02
Van der Waals volume 175.58
Polar Surface Area 41.13
Van der Waals Surface Area 243.95
Refractivity 63.81

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ELEMENTAL PROPERTIESExact Mass 200.095
Isotope Formula C12H12N2O
Dot Disconnected Formula C12H12N2O
Dot Disconnected Isotope Formula C12H12N2O
Composition C (71.98%), H (6.04%), N (13.99%), O (7.99%)
Isotope Composition C (71.98%), H (6.04%), N (13.99%), O (7.99%)
Donor Sites 2
Donor Count 2
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count27
Aliphatic Atom Count 10
Aliphatic Bond Count 12
Aromatic Bond Count 5
Asymmetric Atom Count 0
Bond Count 29
Chain Atom Count 2
Chain Bond Count 2
Chiral Center Count 0
Ring Atom Count 13
Ring Bond Count 15
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 1
Carbo Ring Count 1
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 2
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 1
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.