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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.93
Van der Waals volume 312.74
Polar Surface Area 28.16
Van der Waals Surface Area 527.93
Refractivity 96.42

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ELEMENTAL PROPERTIESExact Mass 319.182
Isotope Formula C18H26ClN3
Dot Disconnected Formula C18H26ClN3
Dot Disconnected Isotope Formula C18H26ClN3
Composition C (67.59%), H (8.19%), Cl (11.08%), N (13.14%)
Isotope Composition C (67.59%), H (8.19%), Cl (11.08%), N (13.14%)
Donor Sites 1
Donor Count 1
Acceptor Sites 3
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count48
Aliphatic Atom Count 12
Aliphatic Bond Count 12
Aromatic Bond Count 11
Asymmetric Atom Count 1
Bond Count 49
Chain Atom Count 12
Chain Bond Count 12
Chiral Center Count 1
Ring Atom Count 10
Ring Bond Count 11
Rotatable Bond Count 8
Stereo Double Bond Count 0
Aliphatic Ring Count 0
Aromatic Ring Count 2
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 2
Smallest Ring Size 6
Smallest Ring System Size 2

 






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