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Chemical ID: 4157386

c1cc(cc(c1)[N+](=O)[O-])c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Cl

Chemical ID:

4157386

Name [?]:

N-(4-chlorophenyl)-2-[7-(3-nitrophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Cl

InChi [?]:

InChI=1/C20H13ClN4O4S/c21-13-4-6-14(7-5-13)23-17(26)9-24-11-22-19-18(20(24)27)16(10-30-19)12-2-1-3-15(8-12)25(28)29/h1-8,10-11H,9H2,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,26,28,25,29,4,20,11,18,3,27,24,5,10,21,14,13,15,30,19,23,17,7,22,16,8,9,12/E:(4,5)(6,7)(28,29)/CRV:25.5/rA:30nCCCCCCN+OO-CCSCCCONCNCCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₃ClN₄O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.8424
Area:	637.277
Solvation:	-9.08953
Coulombic:	-54.5418

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	440.86
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.18
LogP (Chemaxon):	4.2

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