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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0
Van der Waals volume 264.29
Polar Surface Area 66.56
Van der Waals Surface Area 423.2
Refractivity 78.23

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ELEMENTAL PROPERTIESExact Mass 304.075
Isotope Formula C13H18Cl2N2O2
Dot Disconnected Formula C13H18Cl2N2O2
Dot Disconnected Isotope Formula C13H18Cl2N2O2
Composition C (51.16%), H (5.94%), Cl (23.23%), N (9.18%), O (10.48%)
Isotope Composition C (51.16%), H (5.94%), Cl (23.23%), N (9.18%), O(10.48%)
Donor Sites 3
Donor Count 2
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count37
Aliphatic Atom Count 13
Aliphatic Bond Count 13
Aromatic Bond Count 6
Asymmetric Atom Count 1
Bond Count 37
Chain Atom Count 13
Chain Bond Count 13
Chiral Center Count 1
Ring Atom Count 6
Ring Bond Count 6
Rotatable Bond Count 8
Stereo Double Bond Count 0
Aliphatic Ring Count 0
Aromatic Ring Count 1
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 1
Smallest Ring Size 6
Smallest Ring System Size 1

 






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