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Chemical ID: 5858536
Chemical ID:
5858536
Name [?]:
N-[1-[(4-bromo-3-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-3,4-dichloro-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])Br)NC(=O)c2ccc(c(c2)Cl)Cl
InChi [?]:
InChI=1/C19H17BrCl2N4O4/c1-10(2)17(24-18(27)12-4-6-14(21)15(22)8-12)19(28)25-23-9-11-3-5-13(20)16(7-11)26(29)30/h3-10,17H,1-2H3,(H,24,27)(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,3,11,24,12,25,15,28,9,2,10,23,13,26,27,14,4,21,5,19,30,29,8,20,7,16,22,6,17,18/E:(1,2)(29,30)/CRV:26.5/rA:30cCCCCCONNCCCCCCCN+OO-BrNCOCCCCCCClCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s4;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrCl2N4O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.06238 |
Area: | 680.636 |
Solvation: | -9.95351 |
Coulombic: | -52.2518 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 516.172 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 6.16 |
LogP (Chemaxon): | 5.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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