ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6523958

Chemical ID:

6523958

Name [?]:

4-cyclopropylamino-3-nitro-benzonitrile

SMILES [?]:

c1cc(c(cc1C#N)[N+](=O)[O-])NC2CC2

InChi [?]:

InChI=1/C10H9N3O2/c11-6-7-1-4-9(12-8-2-3-8)10(5-7)13(14)15/h1,4-5,8,12H,2-3H2

InChi Info:

AuxInfo=1/0/N:1,14,15,2,5,7,6,13,3,4,8,12,9,10,11/E:(2,3)(14,15)/CRV:13.5/rA:15nCCCCCCCNN+OO-NCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s4;d9;s9;s3;s12;s13;s13s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₉N₃O₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	2.85318
Area:	388.236
Solvation:	-6.85273
Coulombic:	-26.728

Bond Count [?]

All:	16
Single:	11
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	203.197
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.35
LogP (Chemaxon):	2.44

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