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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.41
Van der Waals volume 200.91
Polar Surface Area 55.4
Van der Waals Surface Area 266.7
Refractivity 71.42

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ELEMENTAL PROPERTIESExact Mass 241.074
Isotope Formula C14H11NO3
Dot Disconnected Formula C14H11NO3
Dot Disconnected Isotope Formula C14H11NO3
Composition C (69.7%), H (4.6%), N (5.81%), O (19.9%)
Isotope Composition C (69.7%), H (4.6%), N (5.81%), O (19.9%)
Donor Sites 1
Donor Count 1
Acceptor Sites 6
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count29
Aliphatic Atom Count 18
Aliphatic Bond Count 20
Aromatic Bond Count 0
Asymmetric Atom Count 0
Bond Count 31
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 3
Aromatic Ring Count 0
Carbo Ring Count 2
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
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.