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Chemical ID: 6631774
Chemical ID:
6631774
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyleneaminocarbamoylmethyl)naphthalene-1-carboxamide
SMILES [?]:
c1ccc2c(c1)cccc2C(=O)NCC(=O)NN=Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C21H17N3O4/c25-20(24-23-11-14-8-9-18-19(10-14)28-13-27-18)12-22-21(26)17-7-3-5-15-4-1-2-6-16(15)17/h1-11H,12-13H2,(H,22,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,8,6,7,3,9,21,22,25,19,14,27,20,5,4,10,23,24,15,11,13,18,17,16,12,28,26/rA:28nCCCCCCCCCCCONCCONNCCCCCCCOCO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.38225 |
Area: | 593.106 |
Solvation: | -5.4454 |
Coulombic: | -57.9604 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 375.378 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.19 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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