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Chemical ID: 5799702
Chemical ID:
5799702
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyleneamino)-1-(1-naphthyl)tetrazol-5-amine
SMILES [?]:
c1ccc2c(c1)cccc2n3c(nnn3)NN=Cc4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C19H14N6O2/c1-2-6-15-14(4-1)5-3-7-16(15)25-19(22-23-24-25)21-20-11-13-8-9-17-18(10-13)27-12-26-17/h1-11H,12H2,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,8,6,7,3,9,20,21,24,18,26,19,5,4,10,22,23,12,17,16,13,14,15,11,27,25/rA:27nCCCCCCCCCCNCNNNNNCCCCCCCOCO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s13;s11d14;s12;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14N6O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.81319 |
Area: | 538.256 |
Solvation: | -3.64322 |
Coulombic: | -34.991 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 358.354 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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