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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.42
Van der Waals volume 169.45
Polar Surface Area 86.99
Van der Waals Surface Area 274.87
Refractivity 48.77

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ELEMENTAL PROPERTIESExact Mass 198.053
Isotope Formula C9H10O5
Dot Disconnected Formula C9H10O5
Dot Disconnected Isotope Formula C9H10O5
Composition C (54.55%), H (5.09%), O (40.37%)
Isotope Composition C (54.55%), H (5.09%), O (40.37%)
Donor Sites 3
Donor Count 3
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count24
Aliphatic Atom Count 8
Aliphatic Bond Count 8
Aromatic Bond Count 6
Asymmetric Atom Count 0
Bond Count 24
Chain Atom Count 8
Chain Bond Count 8
Chiral Center Count 0
Ring Atom Count 6
Ring Bond Count 6
Rotatable Bond Count 3
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.