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Chemical ID: 5613997
Chemical ID:
5613997
Name [?]:
methyl 1-(4-oxo-2-phenyl-3,6-diazabicyclo[5.4.0]undeca-8,10,12-trien-5-ylidene)ethylaminoformate
SMILES [?]:
CC(=C1C(=O)NC(c2ccccc2N1)c3ccccc3)NC(=O)OC
InChi [?]:
InChI=1/C19H19N3O3/c1-12(20-19(24)25-2)16-18(23)22-17(13-8-4-3-5-9-13)14-10-6-7-11-15(14)21-16/h3-11,17,21H,1-2H3,(H,20,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,18,17,19,10,11,16,20,9,12,2,15,8,13,3,7,4,22,21,14,6,5,23,24/E:(4,5)(8,9)/rA:25cCCCCONCCCCCCCNCCCCCCNCOOC/rB:s1;w2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s3s13;s7;s15;d16;s17;d18;d15s19;s2;s21;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2428 |
Area: | 524.091 |
Solvation: | -2.85948 |
Coulombic: | -69.2577 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 337.373 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.91 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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