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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.85
Van der Waals volume 190.44
Polar Surface Area 37.91
Van der Waals Surface Area 311.13
Refractivity 62.37

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ELEMENTAL PROPERTIESExact Mass 212.095
Isotope Formula C13H12N2O
Dot Disconnected Formula C13H12N2O
Dot Disconnected Isotope Formula C13H12N2O
Composition C (73.56%), H (5.7%), N (13.2%), O (7.54%)
Isotope Composition C (73.56%), H (5.7%), N (13.2%), O (7.54%)
Donor Sites 1
Donor Count 1
Acceptor Sites 2
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count28
Aliphatic Atom Count 3
Aliphatic Bond Count 3
Aromatic Bond Count 15
Asymmetric Atom Count 0
Bond Count 30
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.