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Chemical ID: 6839944

CC(C(=O)Nc1ccc(cc1)Cl)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6839944

Name [?]:

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

SMILES [?]:

CC(C(=O)Nc1ccc(cc1)Cl)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H15ClN4O4S/c1-12(19(27)24-15-6-4-14(22)5-7-15)25-11-23-20-18(21(25)28)17(10-31-20)13-2-8-16(9-3-13)26(29)30/h2-12H,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,24,28,8,10,7,11,25,27,21,14,2,23,9,6,26,20,17,3,16,18,12,15,5,13,29,4,19,30,31,22/E:(2,3)(4,5)(6,7)(8,9)(29,30)/CRV:26.5/rA:31cCCCONCCCCCCClNCNCCCOCCSCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s2;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅ClN₄O₄S
All Atoms:	46
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	7.90814
Area:	658.56
Solvation:	-8.55587
Coulombic:	-55.8178

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	454.887
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.7
LogP (Chemaxon):	4.74

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

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Chemical Mix	Source	External ID	Descriptor	Value