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Chemical ID: 6839944
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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Experimental Annotations
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Descriptor Annotations
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