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Chemical ID: 4315669

Chemical ID:

4315669

Name [?]:

2-amino-4-(2-furyl)tetralin-1,3-dicarbonitrile

SMILES [?]:

c1cc(oc1)c2c3c(c(c(c2C#N)N)C#N)CCCC3

InChi [?]:

InChI=1/C16H13N3O/c17-8-12-10-4-1-2-5-11(10)15(13(9-18)16(12)19)14-6-3-7-20-14/h3,6-7H,1-2,4-5,19H2

InChi Info:

AuxInfo=1/0/N:18,19,1,17,20,2,5,15,12,8,7,9,11,3,6,10,16,13,14,4/rA:20nCCCOCCCCCCCCNNCNCCCC/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;d9;d6s10;s11;t12;s10;s9;t15;s8;s17;s18;s7s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃N₃O
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.70348
Area:	443.885
Solvation:	-2.39364
Coulombic:	-30.387

Bond Count [?]

All:	22
Single:	15
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	263.294
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.4
LogP (Chemaxon):	2.75

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