ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5151621

Chemical ID:

5151621

Name [?]:

2-(1-oxo-2,3,4,9-tetrahydrocarbazol-3-yl)acetonitrile

SMILES [?]:

c1ccc2c(c1)c3c([nH]2)C(=O)CC(C3)CC#N

InChi [?]:

InChI=1/C14H12N2O/c15-6-5-9-7-11-10-3-1-2-4-12(10)16-14(11)13(17)8-9/h1-4,9,16H,5,7-8H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,15,16,14,12,13,5,7,4,10,8,17,9,11/rA:17cCCCCCCCCNCOCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s10;s12;s7s13;s13;s15;t16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	6.95816
Area:	405.204
Solvation:	-3.17193
Coulombic:	-21.0243

Bond Count [?]

All:	19
Single:	13
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	224.258
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	1.51
LogP (Chemaxon):	1.94

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