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Chemical ID: 3918371
Chemical ID:
3918371
Name [?]:
4-[9-(benzo[1,3]dioxol-5-ylmethylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenol
SMILES [?]:
c1ccn2c(c1)nc(c2NCc3ccc4c(c3)OCO4)c5ccc(cc5)O
InChi [?]:
InChI=1/C21H17N3O3/c25-16-7-5-15(6-8-16)20-21(24-10-2-1-3-19(24)23-20)22-12-14-4-9-17-18(11-14)27-13-26-17/h1-11,22,25H,12-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,22,26,23,25,14,3,17,11,19,12,21,24,15,16,5,8,9,10,7,4,27,20,18/E:(5,6)(7,8)/rA:27nCCCNCCNCCNCCCCCCCOCOCCCCCCO/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s8;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5372 |
Area: | 561.957 |
Solvation: | -4.51172 |
Coulombic: | -57.0445 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 359.378 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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