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Chemical ID: 3964735

Chemical ID:

3964735

Name [?]:

5-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-2-methyl-tetrazole

SMILES [?]:

Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nnn(n3)C

InChi [?]:

InChI=1/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,18,17,24,10,11,9,3,5,13,2,6,14,4,12,7,19,20,23,15,21,22,8,16/E:(1,2)(8,9)(11,12)/rA:24nCCCCCCCOCCCCCCNOCCCNNNNC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;d12;s13;d14;s12s15;s14;s6;s4;s19;d20;s21;d19s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁N₅O₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0944
Area:	567.906
Solvation:	-4.10328
Coulombic:	-14.9571

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	327.381
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.69
LogP (Chemaxon):	2.97

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