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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.55
Van der Waals volume 203.03
Polar Surface Area 67.51
Van der Waals Surface Area 314.13
Refractivity 64.65

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ELEMENTAL PROPERTIESExact Mass 242.058
Isotope Formula C14H10O4
Dot Disconnected Formula C14H10O4
Dot Disconnected Isotope Formula C14H10O4
Composition C (69.42%), H (4.16%), O (26.42%)
Isotope Composition C (69.42%), H (4.16%), O (26.42%)
Donor Sites 1
Donor Count 1
Acceptor Sites 5
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count28
Aliphatic Atom Count 7
Aliphatic Bond Count 9
Aromatic Bond Count 11
Asymmetric Atom Count 1
Bond Count 30
Chain Atom Count 5
Chain Bond Count 5
Chiral Center Count 1
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 1
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 0
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.