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Chemical ID: 6171003
Chemical ID:
6171003
Name [?]:
5-bromo-N-[[4-(carbamoylmethoxy)phenyl]methyleneamino]-2-methoxy-benzamide
SMILES [?]:
COc1ccc(cc1C(=O)NN=Cc2ccc(cc2)OCC(=O)N)Br
InChi [?]:
InChI=1/C17H16BrN3O4/c1-24-15-7-4-12(18)8-14(15)17(23)21-20-9-11-2-5-13(6-3-11)25-10-16(19)22/h2-9H,10H2,1H3,(H2,19,22)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,15,19,5,16,18,4,7,13,21,14,6,17,8,3,22,9,25,24,12,11,23,10,2,20/E:(2,3)(5,6)/rA:25nCOCCCCCCCONNCCCCCCCOCCONBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16BrN3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.74609 |
Area: | 564.833 |
Solvation: | -8.37474 |
Coulombic: | -56.453 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 406.231 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.28 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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