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Chemical ID: 6412491

c1cc(ccc1C=NNC(=O)C2CCCN2C(=O)c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6412491

Name [?]:

1-(4-nitrobenzoyl)-N-[(4-nitrophenyl)methyleneamino]pyrrolidine-2-carboxamide

SMILES [?]:

c1cc(ccc1C=NNC(=O)C2CCCN2C(=O)c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C19H17N5O6/c25-18(21-20-12-13-3-7-15(8-4-13)23(27)28)17-2-1-11-22(17)19(26)14-5-9-16(10-6-14)24(29)30/h3-10,12,17H,1-2,11H2,(H,21,25)

InChi Info:

AuxInfo=1/1/N:14,13,1,5,20,24,2,4,21,23,15,7,6,19,3,22,12,10,17,8,9,16,28,25,11,18,29,30,26,27/E:(3,4)(5,6)(7,8)(9,10)(27,28)(29,30)/CRV:23.5,24.5/rA:30cCCCCCCCNNCOCCCCNCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s3;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇N₅O₆
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-0.479713
Area:	623.598
Solvation:	-16.0697
Coulombic:	-57.6309

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	411.368
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	3.45
LogP (Chemaxon):	2.84

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