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Chemical ID: 5857908
Chemical ID:
5857908
Name [?]:
N-[1-[(5-bromo-2,4-dimethoxy-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-2-chloro-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1cc(c(cc1OC)OC)Br)NC(=O)c2ccccc2Cl
InChi [?]:
InChI=1/C21H23BrClN3O4/c1-12(2)19(25-20(27)14-7-5-6-8-16(14)23)21(28)26-24-11-13-9-15(22)18(30-4)10-17(13)29-3/h5-12,19H,1-4H3,(H,25,27)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,3,17,19,26,27,25,28,11,14,9,2,10,24,12,29,15,13,4,22,5,20,30,8,21,7,23,6,16,18/E:(1,2)/rA:30cCCCCCONNCCCCCCCOCOCBrNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s15;s16;s13;s18;s12;s4;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23BrClN3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2136 |
Area: | 656.495 |
Solvation: | -6.19876 |
Coulombic: | -55.7708 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 496.782 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.6 |
LogP (Chemaxon): | 4.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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