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Chemical ID: 6182213
Chemical ID:
6182213
Name [?]:
N-[(4-bromophenyl)methyleneaminocarbamoylmethyl]-3,4-dimethoxy-benzamide
SMILES [?]:
COc1ccc(cc1OC)C(=O)NCC(=O)NN=Cc2ccc(cc2)Br
InChi [?]:
InChI=1/C18H18BrN3O4/c1-25-15-8-5-13(9-16(15)26-2)18(24)20-11-17(23)22-21-10-12-3-6-14(19)7-4-12/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,21,25,5,22,24,4,7,19,14,20,6,23,3,8,15,11,26,13,18,17,16,12,2,9/E:(3,4)(6,7)/rA:26nCOCCCCCCOCCONCCONNCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18BrN3O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.94328 |
Area: | 607.906 |
Solvation: | -7.25436 |
Coulombic: | -54.0004 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 420.257 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.53 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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