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Chemical ID: 7090483

Chemical ID:

7090483

Name [?]:

7-(4-nitrophenyl)-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-triene-8-carbaldehyde

SMILES [?]:

c1cc(ccc1c2c(n3ccsc3n2)C=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H7N3O3S/c16-7-10-11(13-12-14(10)5-6-19-12)8-1-3-9(4-2-8)15(17)18/h1-7H

InChi Info:

AuxInfo=1/0/N:1,5,2,4,10,11,15,6,3,8,7,13,14,9,17,16,18,19,12/E:(1,2)(3,4)(17,18)/CRV:15.5/rA:19nCCCCCCCCNCCSCNCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;s9s12;s7d13;s8;d15;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₇N₃O₃S
All Atoms:	26
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	2.4262
Area:	441.113
Solvation:	-8.60163
Coulombic:	-30.2555

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	273.268
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.73
LogP (Chemaxon):	2.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value