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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.92
Van der Waals volume 217.27
Polar Surface Area 26.3
Van der Waals Surface Area 302.64
Refractivity 71.1

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ELEMENTAL PROPERTIESExact Mass 236.084
Isotope Formula C16H12O2
Dot Disconnected Formula C16H12O2
Dot Disconnected Isotope Formula C16H12O2
Composition C (81.34%), H (5.12%), O (13.54%)
Isotope Composition C (81.34%), H (5.12%), O (13.54%)
Donor Sites 0
Donor Count 0
Acceptor Sites 3
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count30
Aliphatic Atom Count 8
Aliphatic Bond Count 9
Aromatic Bond Count 11
Asymmetric Atom Count 0
Bond Count 32
Chain Atom Count 5
Chain Bond Count 5
Chiral Center Count 0
Ring Atom Count 13
Ring Bond Count 15
Rotatable Bond Count 1
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
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.