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Chemical ID: 6942674

Cc1cc(ccc1NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)[N+](=O)[O-]

Chemical ID:

6942674

Name [?]:

N-(2-methyl-4-nitro-phenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide

SMILES [?]:

Cc1cc(ccc1NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H18N4O5/c1-12-10-14(21(24)25)5-6-15(12)19-18(23)13-4-7-16(17(11-13)22(26)27)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,22,23,12,5,6,13,21,24,3,16,2,11,4,7,14,15,9,8,20,25,17,10,26,27,18,19/E:(2,3)(8,9)(24,25)(26,27)/CRV:21.5,22.5/rA:27nCCCCCCCNCOCCCCCCN+OO-NCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s20;s21;s22;s20s23;s4;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄O₅
All Atoms:	45
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.383799
Area:	573.076
Solvation:	-14.7107
Coulombic:	-48.2037

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	370.359
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.47
LogP (Chemaxon):	3.42

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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