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Chemical ID: 4663400

Chemical ID:

4663400

Name [?]:

1-(morpholino-phenyl-methyl)benzotriazole

SMILES [?]:

c1ccc(cc1)C(n2c3ccccc3nn2)N4CCOCC4

InChi [?]:

InChI=1/C17H18N4O/c1-2-6-14(7-3-1)17(20-10-12-22-13-11-20)21-16-9-5-4-8-15(16)18-19-21/h1-9,17H,10-13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,12,11,3,5,13,10,18,22,19,21,4,14,9,7,15,16,17,8,20/E:(2,3)(6,7)(10,11)(12,13)/rA:22cCCCCCCCNCCCCCCNNNCCOCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s8d15;s7;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₄O
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	8.26339
Area:	476.229
Solvation:	-3.64234
Coulombic:	-20.2301

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	294.351
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.35
LogP (Chemaxon):	3.23

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value