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Chemical ID: 7429556
Chemical ID:
7429556
Name [?]:
2-(4-nitrophenyl)-9-phenyl-5,7,8-triazabicyclo[4.3.0]nona-8,10-dien-4-one
SMILES [?]:
c1ccc(cc1)c2c3c([nH]n2)NC(=O)CC3c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H14N4O3/c23-15-10-14(11-6-8-13(9-7-11)22(24)25)16-17(20-21-18(16)19-15)12-4-2-1-3-5-12/h1-9,14H,10H2,(H2,19,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,18,22,19,21,15,17,4,20,16,13,8,7,9,12,11,10,23,14,24,25/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:22.5/rA:25cCCCCCCCCCNNNCOCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;d13;s13;s8s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N4O3 |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.48771 |
Area: | 476.727 |
Solvation: | -8.43047 |
Coulombic: | -42.4837 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 334.329 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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