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Chemical ID: 6852637
Chemical ID:
6852637
Name [?]:
4-[[8-(4-hydroxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]iminomethyl]phenol
SMILES [?]:
c1ccn2c(c1)nc(c2N=Cc3ccc(cc3)O)c4ccc(cc4)O
InChi [?]:
InChI=1/C20H15N3O2/c24-16-8-4-14(5-9-16)13-21-20-19(15-6-10-17(25)11-7-15)22-18-3-1-2-12-23(18)20/h1-13,24-25H
InChi Info:
AuxInfo=1/0/N:1,2,6,13,17,20,24,14,16,21,23,3,11,12,19,15,22,5,8,9,10,7,4,18,25/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCCNCCNCCNCCCCCCCOCCCCCCO/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s8;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15N3O2 |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.08998 |
Area: | 506.743 |
Solvation: | -3.57859 |
Coulombic: | -51.5695 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 329.352 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.66 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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