Chemical ID: 5857908

CC(C)C(C(=O)NN=Cc1cc(c(cc1OC)OC)Br)NC(=O)c2ccccc2Cl
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

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Descriptor Annotations

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