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Chemical ID: 6651963
Chemical ID:
6651963
Name [?]:
N-(9-anthrylmethyleneaminocarbamoylmethyl)-3,4,5-trimethoxy-benzamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)NCC(=O)NN=Cc2c3ccccc3cc4c2cccc4
InChi [?]:
InChI=1/C27H25N3O5/c1-33-23-13-19(14-24(34-2)26(23)35-3)27(32)28-16-25(31)30-29-15-22-20-10-6-4-8-17(20)12-18-9-5-7-11-21(18)22/h4-15H,16H2,1-3H3,(H,28,32)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,12,10,26,34,25,33,27,35,24,32,29,4,6,21,16,28,30,5,23,31,22,3,7,17,8,13,15,20,19,18,14,2,11,9/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)(20,21)(23,24)(33,34)/rA:35nCOCCCCCCOCOCCONCCONNCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s17;s19;w20;s21;s22;s23;d24;s25;d26;d23s27;s28;d29;d22s30;s31;d32;s33;s30d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25N3O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55546 |
Area: | 714.603 |
Solvation: | -8.30961 |
Coulombic: | -63.2507 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 471.505 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 5.04 |
LogP (Chemaxon): | 3.41 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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