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Chemical ID: 6875073

CCOC(=O)c1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

6875073

Name [?]:

ethyl 4-[2-[7-(3-nitrophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetyl]aminobenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H18N4O6S/c1-2-33-23(30)14-6-8-16(9-7-14)25-19(28)11-26-13-24-21-20(22(26)29)18(12-34-21)15-4-3-5-17(10-15)27(31)32/h3-10,12-13H,2,11H2,1H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,2,28,27,29,7,11,8,10,31,15,24,17,6,26,9,30,23,13,20,19,21,4,18,12,16,32,14,22,5,33,34,3,25/E:(6,7)(8,9)(31,32)/CRV:27.5/rA:34nCCOCOCCCCCCNCOCNCNCCCOCCSCCCCCCN+OO-/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s16s20;d21;s20;d23;s19s24;s23;s26;d27;s28;d29;d26s30;s30;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈N₄O₆S
All Atoms:	52
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.00748
Area:	706.586
Solvation:	-9.65716
Coulombic:	-73.9464

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	478.478
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.91
LogP (Chemaxon):	3.57

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