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Chemical ID: 5996814

c1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl

Chemical ID:

5996814

Name [?]:

(4-chloro-3-nitro-phenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-methanone

SMILES [?]:

c1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C19H15ClN4O4/c20-14-9-8-13(11-16(14)24(26)27)19(25)23-10-4-7-15(23)18-21-17(22-28-18)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,15H,4,7,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,14,3,5,13,20,21,15,24,4,19,22,12,23,7,9,17,28,8,11,16,25,18,26,27,10/E:(2,3)(5,6)(26,27)/CRV:24.5/rA:28cCCCCCCCNCONCCCCNCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;s13;s14;s12s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅ClN₄O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	6.09206
Area:	590.167
Solvation:	-8.66211
Coulombic:	-40.776

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	398.8
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.42
LogP (Chemaxon):	3.96

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