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Chemical ID: 5589474
Chemical ID:
5589474
Name [?]:
2-chloro-N-[(4-hydroxy-3-methoxy-phenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
COc1cc(ccc1O)C=NNC(=O)CNC(=O)c2ccccc2Cl
InChi [?]:
InChI=1/C17H16ClN3O4/c1-25-15-8-11(6-7-14(15)22)9-20-21-16(23)10-19-17(24)12-4-2-3-5-13(12)18/h2-9,22H,10H2,1H3,(H,19,24)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,21,22,20,23,6,7,4,10,15,5,19,24,8,3,13,17,25,16,11,12,9,14,18,2/rA:25nCOCCCCCCOCNNCOCNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;s12;d13;s13;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClN3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.75262 |
Area: | 580.372 |
Solvation: | -6.75667 |
Coulombic: | -63.2397 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 361.779 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.3 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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