ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7307523

Chemical ID:

7307523

Name [?]:

2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)-ethanone

SMILES [?]:

Cc1cc(c(n1C)C)C(=O)Cn2nc(nn2)c3ccccc3Cl

InChi [?]:

InChI=1/C16H16ClN5O/c1-10-8-13(11(2)21(10)3)15(23)9-22-19-16(18-20-22)12-6-4-5-7-14(12)17/h4-8H,9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,8,7,19,20,18,21,3,11,2,5,17,4,22,9,14,23,15,13,16,6,12,10/rA:23nCCCCCNCCCOCNNCNNCCCCCCCl/rB:s1;d2;s3;d4;s2s5;s6;s5;s4;d9;s9;s11;s12;d13;s14;s12d15;s14;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆ClN₅O
All Atoms:	39
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.69886
Area:	529.019
Solvation:	-3.52663
Coulombic:	-18.2503

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	329.784
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.65
LogP (Chemaxon):	2.43

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