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Chemical ID: 6468980

CCOc1c(cccc1OC)C2C(=C(N=c3n2c(=O)c(=Cc4ccc(o4)[N+](=O)[O-])s3)C)C(=O)OCC

Chemical ID:

6468980

Name [?]:

ethyl 5-(2-ethoxy-3-methoxy-phenyl)-3-methyl-8-[(5-nitro-2-furyl)methylene]-7-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxylate

SMILES [?]:

CCOc1c(cccc1OC)C2C(=C(N=c3n2c(=O)c(=Cc4ccc(o4)[N+](=O)[O-])s3)C)C(=O)OCC

InChi [?]:

InChI=1/C24H23N3O8S/c1-5-33-21-15(8-7-9-16(21)32-4)20-19(23(29)34-6-2)13(3)25-24-26(20)22(28)17(36-24)12-14-10-11-18(35-14)27(30)31/h7-12,20H,5-6H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,36,31,11,2,35,7,6,8,23,24,21,14,22,5,9,20,25,13,12,4,18,32,16,15,17,27,19,33,28,29,10,3,34,26,30/E:(30,31)/CRV:27.5/rA:36cCCOCCCCCCOCCCCNCNCOCCCCCCON+OO-SCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s5;s12;d13;s14;d15;s12s16;s17;d18;s18;w20;s21;d22;s23;d24;s22s25;s25;d27;s27;s16s20;s14;s13;d32;s32;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₈S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	3.303
Area:	653.316
Solvation:	-13.0299
Coulombic:	-76.1793

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	513.521
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	2.28
LogP (Chemaxon):	2.9

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