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Chemical ID: 6795019

CCOC(=O)c1c(c2c(s1)ncn(c2=O)Cc3cccc(c3)[N+](=O)[O-])C

Chemical ID:

6795019

Name [?]:

ethyl 9-methyl-3-[(3-nitrophenyl)methyl]-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate

SMILES [?]:

CCOC(=O)c1c(c2c(s1)ncn(c2=O)Cc3cccc(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C17H15N3O5S/c1-3-25-17(22)14-10(2)13-15(26-14)18-9-19(16(13)21)8-11-5-4-6-12(7-11)20(23)24/h4-7,9H,3,8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,26,2,19,18,20,22,16,12,7,17,21,8,6,9,14,4,11,13,23,15,5,24,25,3,10/E:(23,24)/CRV:20.5/rA:26nCCOCOCCCCSNCNCOCCCCCCCN+OO-C/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₃O₅S
All Atoms:	41
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	5.82583
Area:	568.375
Solvation:	-8.38356
Coulombic:	-53.4981

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	373.384
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.76
LogP (Chemaxon):	2.8

Name Annotations

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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