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Chemical ID: 5765263

c1cc(cc(c1)[N+](=O)[O-])C=NNC(=O)C2CCN(CC2)Cc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5765263

Name [?]:

1-[(4-nitrophenyl)methyl]-N-[(3-nitrophenyl)methyleneamino]piperidine-4-carboxamide

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C=NNC(=O)C2CCN(CC2)Cc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H21N5O5/c26-20(22-21-13-16-2-1-3-19(12-16)25(29)30)17-8-10-23(11-9-17)14-15-4-6-18(7-5-15)24(27)28/h1-7,12-13,17H,8-11,14H2,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,23,27,24,26,16,20,17,19,4,10,21,22,3,15,25,5,13,11,12,18,28,7,14,29,30,8,9/E:(4,5)(6,7)(8,9)(10,11)(27,28)(29,30)/CRV:24.5,25.5/rA:30nCCCCCCN+OO-CNNCOCCCNCCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₅O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	0.645816
Area:	640.593
Solvation:	-15.369
Coulombic:	-45.8932

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	411.411
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	3.58
LogP (Chemaxon):	3.57

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value