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Chemical ID: 7467685

c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

7467685

Name [?]:

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

SMILES [?]:

c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H13N3O4S/c24-17(14-7-4-8-15(9-14)23(26)27)10-22-12-21-19-18(20(22)25)16(11-28-19)13-5-2-1-3-6-13/h1-9,11-12H,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,22,3,5,21,23,25,17,8,15,4,20,24,7,18,11,10,12,16,14,26,19,13,27,28,9/E:(2,3)(5,6)(26,27)/CRV:23.5/rA:28nCCCCCCCCSCCCONCNCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₃N₃O₄S
All Atoms:	41
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	4.99608
Area:	583.893
Solvation:	-9.60126
Coulombic:	-41.6484

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	391.401
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.14
LogP (Chemaxon):	3.67

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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