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Chemical ID: 5275575

Chemical ID:

5275575

Name [?]:

3-(2,4-dichlorophenyl)-5-(2-furyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-3,7,9-triene

SMILES [?]:

c1cc(oc1)C2C=C(Nc3n2ncn3)c4ccc(cc4Cl)Cl

InChi [?]:

InChI=1/C15H10Cl2N4O/c16-9-3-4-10(11(17)6-9)12-7-13(14-2-1-5-22-14)21-15(20-12)18-8-19-21/h1-8,13H,(H,18,19,20)

InChi Info:

AuxInfo=1/1/N:1,2,17,16,5,19,7,13,18,15,20,8,6,3,10,22,21,14,12,9,11,4/rA:22cCCCOCCCCNCNNCNCCCCCCClCl/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;s9;s6s10;s11;d12;d10s13;s8;s15;d16;s17;d18;d15s19;s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₀Cl₂N₄O
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	8.79403
Area:	500.336
Solvation:	-3.71437
Coulombic:	-30.6203

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	333.172
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	3.95
LogP (Chemaxon):	3.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value