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Chemical ID: 5587585
Chemical ID:
5587585
Name [?]:
N-[(3-bromophenyl)methyleneaminocarbamoylmethyl]-2-chloro-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)NCC(=O)NN=Cc2cccc(c2)Br)Cl
InChi [?]:
InChI=1/C16H13BrClN3O2/c17-12-5-3-4-11(8-12)9-20-21-15(22)10-19-16(23)13-6-1-2-7-14(13)18/h1-9H,10H2,(H,19,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,19,6,3,21,15,10,16,20,5,4,11,7,22,23,9,14,13,12,8/rA:23nCCCCCCCONCCONNCCCCCCCBrCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13BrClN3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.90567 |
Area: | 557.303 |
Solvation: | -4.02692 |
Coulombic: | -41.6296 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.65 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.59 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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