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Chemical ID: 5792130
Chemical ID:
5792130
Name [?]:
methyl 4-[(2-naphthylcarbamoylformyl)aminoiminomethyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=NNC(=O)C(=O)Nc2ccc3ccccc3c2
InChi [?]:
InChI=1/C21H17N3O4/c1-28-21(27)16-8-6-14(7-9-16)13-22-24-20(26)19(25)23-18-11-10-15-4-2-3-5-17(15)12-18/h2-13H,1H3,(H,23,25)(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,24,25,23,26,7,9,6,10,21,20,28,11,8,22,5,27,19,16,14,3,12,18,13,17,15,4,2/E:(6,7)(8,9)/rA:28nCOCOCCCCCCCNNCOCONCCCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;d16;s16;s18;s19;d20;s21;s22;d23;s24;d25;d22s26;d19s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.325 |
Area: | 609.046 |
Solvation: | -3.90114 |
Coulombic: | -65.2992 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 375.378 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.23 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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