ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7250113

Cc1c(c([nH]c1C(=O)N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-])C)C(=O)OC

Chemical ID:

7250113

Name [?]:

methyl 2,4-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]carbonyl-1H-pyrrole-3-carboxylate

SMILES [?]:

Cc1c(c([nH]c1C(=O)N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-])C)C(=O)OC

InChi [?]:

InChI=1/C19H22N4O5/c1-12-16(19(25)28-3)13(2)20-17(12)18(24)22-10-8-21(9-11-22)14-4-6-15(7-5-14)23(26)27/h4-7,20H,8-11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,24,28,16,20,17,19,11,13,10,14,2,4,15,18,3,6,7,25,5,12,9,21,8,26,22,23,27/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:23.5/rA:28nCCCCNCCONCCNCCCCCCCCN+OO-CCOOC/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s18;d21;s21;s4;s3;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₄O₅
All Atoms:	50
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.15383
Area:	607.821
Solvation:	-9.04169
Coulombic:	-65.2425

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	386.402
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.19
LogP (Chemaxon):	1.9

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