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Chemical ID: 4945876

Chemical ID:

4945876

Name [?]:

3,3-dimethyl-5-phenoxy-2,4,6,7-tetrazabicyclo[4.3.0]nona-4,7,9-triene

SMILES [?]:

CC1(Nc2ccnn2C(=N1)Oc3ccccc3)C

InChi [?]:

InChI=1/C13H14N4O/c1-13(2)15-11-8-9-14-17(11)12(16-13)18-10-6-4-3-5-7-10/h3-9,15H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,15,14,16,13,17,5,6,12,4,9,2,7,3,10,8,11/E:(1,2)(4,5)(6,7)/rA:18nCCNCCCNNCNOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s2d9;s9;s11;s12;d13;s14;d15;d12s16;s2;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₄O
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.34436
Area:	409.914
Solvation:	-2.90348
Coulombic:	-33.0875

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	242.277
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.11
LogP (Chemaxon):	3.14

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value