NITROCYCLINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2JH9LR1Y6S

Structure

InChI Key CDVLXHZNOJFYJS-XQABNSMZSA-N
Smiles CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)C(=C(N)/O)C1=O)O)[N+]([O-])=O
InChI
InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,12,14-15,25,31H,5-6H2,1-2H3,(H2,22,30)/t7-,9-,12?,14?,15-,21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N3O9
Molecular Weight 459.13
AlogP -0.17
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 199.2
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 5585-59-1
NORMAN SUSDAT
FDA SRS 2JH9LR1Y6S
CONTENTS