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Chemical ID: 3918336
Chemical ID:
3918336
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
c1ccc(cc1)c2c(n3ccccc3n2)NCc4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C21H17N3O2/c1-2-6-16(7-3-1)20-21(24-11-5-4-8-19(24)23-20)22-13-15-9-10-17-18(12-15)26-14-25-17/h1-12,22H,13-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,12,11,3,5,13,19,20,10,23,17,25,18,4,21,22,14,7,8,16,15,9,26,24/E:(2,3)(6,7)/rA:26nCCCCCCCCNCCCCCNNCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s8;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98862 |
Area: | 544.345 |
Solvation: | -3.62 |
Coulombic: | -42.1403 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.55 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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