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Chemical ID: 6042081

Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6042081

Name [?]:

8-methyl-5-[3-[4-(4-nitrophenyl)piperazin-1-yl]carbonylpropyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one

SMILES [?]:

Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H26N4O5/c1-17-4-9-21-20(15-17)26(23(29)16-32-21)10-2-3-22(28)25-13-11-24(12-14-25)18-5-7-19(8-6-18)27(30)31/h4-9,15H,2-3,10-14,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,15,3,25,29,26,28,4,13,20,22,19,23,7,11,2,24,27,6,5,16,9,21,18,8,30,17,10,31,32,12/E:(5,6)(7,8)(11,12)(13,14)(30,31)/CRV:27.5/rA:32nCCCCCCCNCOCOCCCCONCCNCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;s14;s15;d16;s16;s18;s19;s20;s21;s18s22;s21;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	6.47674
Area:	677.464
Solvation:	-10.4599
Coulombic:	-57.3595

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	438.477
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	2.64
LogP (Chemaxon):	2.58

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value