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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.81
Van der Waals volume 183.29
Polar Surface Area 34.89
Van der Waals Surface Area 266.08
Refractivity 64.5

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ELEMENTAL PROPERTIESExact Mass 220.064
Isotope Formula C14H8N2O
Dot Disconnected Formula C14H8N2O
Dot Disconnected Isotope Formula C14H8N2O
Composition C (76.35%), H (3.66%), N (12.72%), O (7.26%)
Isotope Composition C (76.35%), H (3.66%), N (12.72%), O (7.26%)
Donor Sites 0
Donor Count 0
Acceptor Sites 3
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count25
Aliphatic Atom Count 1
Aliphatic Bond Count 1
Aromatic Bond Count 19
Asymmetric Atom Count 0
Bond Count 28
Chain Atom Count 1
Chain Bond Count 1
Chiral Center Count 0
Ring Atom Count 16
Ring Bond Count 19
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 0
Aromatic Ring Count 4
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 4
Fused Ring Count 4
Hetero Ring Count 3
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 3
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 4

 






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